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CHEMBRIDGE-ZINC04598891

 MMsINC code: MMs00772477
Type: Neutral
Formula: C18H17N3O2S2
SMILES:   s1c2cc(NC(=O)C)ccc2nc1SCC(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C18H17N3O2S2/c1-11-4-3-5-13(8-11)20-17(23)10-24-18-21-15-7-6-14(19-12(2)22)9-16(15)25-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -6.37293  SlogP: 4.29392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00813246  Sterimol/B1: 2.42825  Sterimol/B2: 2.73187  Sterimol/B3: 3.07609
  Sterimol/B4: 5.96088  Sterimol/L: 22.0491 
 
 Surface and Volume Properties
  Accessible surface: 646.213  Positive charged surface: 358.37  Negative charged surface: 287.842  Volume: 336
  Hydrophobic surface: 492.562  Hydrophilic surface: 153.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.