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CHEMBRIDGE-ZINC02815005

 MMsINC code: MMs00717851
Type: Neutral
Formula: C17H16N4OS2
SMILES:   s1c2n(nc(c2cc1C(=O)NC(=S)NCC=C)C)-c1ccccc1
InChI:   InChI=1/C17H16N4OS2/c1-3-9-18-17(23)19-15(22)14-10-13-11(2)20-21(16(13)24-14)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3,(H2,18,19,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.474 g/mol  logS: -6.37588  SlogP: 3.18572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166466  Sterimol/B1: 2.0788  Sterimol/B2: 2.53227  Sterimol/B3: 2.9661
  Sterimol/B4: 9.95481  Sterimol/L: 18.0728 
 
 Surface and Volume Properties
  Accessible surface: 617.021  Positive charged surface: 307.109  Negative charged surface: 304.235  Volume: 326
  Hydrophobic surface: 428.882  Hydrophilic surface: 188.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.