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ASINEX-ZINC00920577

 MMsINC code: MMs00220834
Type: Neutral
Formula: C17H15N3O2S2
SMILES:   s1c2CCCc2c2c1ncnc2SCC(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C17H15N3O2S2/c21-11-4-1-3-10(7-11)20-14(22)8-23-16-15-12-5-2-6-13(12)24-17(15)19-9-18-16/h1,3-4,7,9,21H,2,5-6,8H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -6.0934  SlogP: 3.61634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240357  Sterimol/B1: 2.097  Sterimol/B2: 3.22185  Sterimol/B3: 4.13392
  Sterimol/B4: 7.96149  Sterimol/L: 17.7125 
 
 Surface and Volume Properties
  Accessible surface: 595.197  Positive charged surface: 376.752  Negative charged surface: 213.336  Volume: 313.625
  Hydrophobic surface: 411.128  Hydrophilic surface: 184.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.