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ENAMINE-ZINC03286990

 MMsINC code: MMs01350982
Type: Neutral
Formula: C27H26N4O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1n(nc(c1)C)-c1cc
c(cc1)C
InChI:   InChI=1/C27H26N4O3S/c1-18-11-13-23(14-12-18)30-26(15-19(2)29-30)28-27(32)22-8-6-9-24(17-22)35(33,34)31-20(3)16-21-7-4-5-10-25(21)31/h4-15,17,20H,16H2,1-3H3,(H,28,32)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.596 g/mol  logS: -6.85585  SlogP: 4.88131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629314  Sterimol/B1: 2.31882  Sterimol/B2: 3.37042  Sterimol/B3: 5.51945
  Sterimol/B4: 10.4901  Sterimol/L: 18.3124 
 
 Surface and Volume Properties
  Accessible surface: 771.93  Positive charged surface: 416.075  Negative charged surface: 355.855  Volume: 454.375
  Hydrophobic surface: 660.017  Hydrophilic surface: 111.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.