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ENAMINE-ZINC03294717

 MMsINC code: MMs01355209
Type: Neutral
Formula: C33H30N4O3S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccccc1CC(c1c2c([nH]c1)cccc
2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C33H30N4O3S/c1-37(2)41(39,40)24-17-15-22(16-18-24)33(38)36-30-12-6-3-9-23(30)19-27(28-20-34-31-13-7-4-10-25(28)31)29-21-35-32-14-8-5-11-26(29)32/h3-18,20-21,27,34-35H,19H2,1-2H3,(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.694 g/mol  logS: -7.35509  SlogP: 6.52637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180336  Sterimol/B1: 3.97194  Sterimol/B2: 4.12729  Sterimol/B3: 6.19144
  Sterimol/B4: 10.5121  Sterimol/L: 17.8158 
 
 Surface and Volume Properties
  Accessible surface: 791.866  Positive charged surface: 471.364  Negative charged surface: 313.883  Volume: 527.875
  Hydrophobic surface: 668.369  Hydrophilic surface: 123.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.