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ENAMINE-ZINC03230517

 MMsINC code: MMs01318777
Type: Neutral
Formula: C29H28N2O3S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)NCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H28N2O3S/c1-31(26-17-9-4-10-18-26)35(33,34)27-19-11-16-25(22-27)29(32)30-21-20-28(23-12-5-2-6-13-23)24-14-7-3-8-15-24/h2-19,22,28H,20-21H2,1H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.62 g/mol  logS: -6.94203  SlogP: 5.4637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556247  Sterimol/B1: 2.6796  Sterimol/B2: 4.17381  Sterimol/B3: 5.94594
  Sterimol/B4: 7.05044  Sterimol/L: 21.6198 
 
 Surface and Volume Properties
  Accessible surface: 800.463  Positive charged surface: 449.576  Negative charged surface: 350.887  Volume: 469.5
  Hydrophobic surface: 703.169  Hydrophilic surface: 97.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.