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IFLAB-ZINC04362947

 MMsINC code: MMs02047818
Type: Neutral
Formula: C17H15N5O2S2
SMILES:   s1ccnc1NC(=O)CSC1=Nc2c([nH]c3c2cccc3)C(=O)N1CC
InChI:   InChI=1/C17H15N5O2S2/c1-2-22-15(24)14-13(10-5-3-4-6-11(10)19-14)21-17(22)26-9-12(23)20-16-18-7-8-25-16/h3-8,19H,2,9H2,1H3,(H,18,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.472 g/mol  logS: -5.37113  SlogP: 3.4595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149994  Sterimol/B1: 2.06506  Sterimol/B2: 2.50745  Sterimol/B3: 3.45685
  Sterimol/B4: 10.6682  Sterimol/L: 18.2053 
 
 Surface and Volume Properties
  Accessible surface: 612.211  Positive charged surface: 357.728  Negative charged surface: 248.994  Volume: 332
  Hydrophobic surface: 423.121  Hydrophilic surface: 189.09
 
 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.