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ASINEX-ZINC00043941

 MMsINC code: MMs00063421
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1c2cc(N)ccc2nc1SCC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C17H17N3OS2/c1-2-11-3-6-13(7-4-11)19-16(21)10-22-17-20-14-8-5-12(18)9-15(14)23-17/h3-9H,2,10,18H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -6.39958  SlogP: 4.17167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133219  Sterimol/B1: 2.3294  Sterimol/B2: 3.52754  Sterimol/B3: 3.91018
  Sterimol/B4: 4.85329  Sterimol/L: 21.4427 
 
 Surface and Volume Properties
  Accessible surface: 613.122  Positive charged surface: 355.064  Negative charged surface: 258.058  Volume: 315.25
  Hydrophobic surface: 428.053  Hydrophilic surface: 185.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.