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ENAMINE-ZINC03604213

 MMsINC code: MMs01522012
Type: Neutral
Formula: C18H17N3O2S2
SMILES:   s1c2ncnc(SCC(=O)Nc3ccccc3C(=O)C)c2c(C)c1C
InChI:   InChI=1/C18H17N3O2S2/c1-10-12(3)25-18-16(10)17(19-9-20-18)24-8-15(23)21-14-7-5-4-6-13(14)11(2)22/h4-7,9H,8H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -6.66789  SlogP: 4.24154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022054  Sterimol/B1: 3.06628  Sterimol/B2: 3.27611  Sterimol/B3: 3.5204
  Sterimol/B4: 7.52803  Sterimol/L: 17.8724 
 
 Surface and Volume Properties
  Accessible surface: 611.836  Positive charged surface: 351.613  Negative charged surface: 255.485  Volume: 334
  Hydrophobic surface: 460.139  Hydrophilic surface: 151.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.