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IBS-ZINC02318089

 MMsINC code: MMs01831118
Type: Neutral
Formula: C15H15N7O2S2
SMILES:   s1c(nnc1NC(=O)c1nc(ccc1)C(=O)Nc1sc(nn1)CC)CC
InChI:   InChI=1/C15H15N7O2S2/c1-3-10-19-21-14(25-10)17-12(23)8-6-5-7-9(16-8)13(24)18-15-22-20-11(4-2)26-15/h5-7H,3-4H2,1-2H3,(H,17,21,23)(H,18,22,24)

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Potential Energy
Epot(MMFF94)=73.3444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.464 g/mol  logS: -4.6371  SlogP: 2.41394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187458  Sterimol/B1: 2.07318  Sterimol/B2: 2.29189  Sterimol/B3: 3.78006
  Sterimol/B4: 10.5638  Sterimol/L: 18.328 
 
 Surface and Volume Properties
  Accessible surface: 647.331  Positive charged surface: 355.662  Negative charged surface: 291.669  Volume: 331.125
  Hydrophobic surface: 401.781  Hydrophilic surface: 245.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.