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CHEMDIV-ZINC00189360

 MMsINC code: MMs00837146
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1c2cc(NC(=O)c3ccc(N(C)C)cc3)ccc2nc1SC
InChI:   InChI=1/C17H17N3OS2/c1-20(2)13-7-4-11(5-8-13)16(21)18-12-6-9-14-15(10-12)23-17(19-14)22-3/h4-10H,1-3H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -5.59053  SlogP: 4.3365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109511  Sterimol/B1: 2.54228  Sterimol/B2: 3.03236  Sterimol/B3: 3.2489
  Sterimol/B4: 5.19888  Sterimol/L: 20.5556 
 
 Surface and Volume Properties
  Accessible surface: 599.878  Positive charged surface: 357.33  Negative charged surface: 242.549  Volume: 318.875
  Hydrophobic surface: 495.993  Hydrophilic surface: 103.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.