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ENAMINE-ZINC02639548

 MMsINC code: MMs01268148
Type: Neutral
Formula: C17H14N4OS2
SMILES:   s1c(cnc1NC(=O)c1sc2n(nc(c2c1)C)-c1ccccc1)C
InChI:   InChI=1/C17H14N4OS2/c1-10-9-18-17(23-10)19-15(22)14-8-13-11(2)20-21(16(13)24-14)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.458 g/mol  logS: -6.02478  SlogP: 4.41264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127891  Sterimol/B1: 2.64551  Sterimol/B2: 2.90397  Sterimol/B3: 4.04129
  Sterimol/B4: 7.42027  Sterimol/L: 18.5008 
 
 Surface and Volume Properties
  Accessible surface: 605.37  Positive charged surface: 312.091  Negative charged surface: 287.686  Volume: 316
  Hydrophobic surface: 526.717  Hydrophilic surface: 78.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.