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CHEMBRIDGE-ZINC01130928

 MMsINC code: MMs00667124
Type: Neutral
Formula: C18H16N4OS2
SMILES:   s1c2c(nc1NC(=O)CSc1[nH]c3cc(ccc3n1)C)c(ccc2)C
InChI:   InChI=1/C18H16N4OS2/c1-10-6-7-12-13(8-10)20-17(19-12)24-9-15(23)21-18-22-16-11(2)4-3-5-14(16)25-18/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22,23)

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Potential Energy
Epot(MMFF94)=56.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -7.34539  SlogP: 4.52024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00321474  Sterimol/B1: 2.51211  Sterimol/B2: 2.51441  Sterimol/B3: 4.12289
  Sterimol/B4: 4.69217  Sterimol/L: 21.2723 
 
 Surface and Volume Properties
  Accessible surface: 637.57  Positive charged surface: 364.678  Negative charged surface: 272.893  Volume: 331.75
  Hydrophobic surface: 473.798  Hydrophilic surface: 163.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.