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CHEMBRIDGE-ZINC00667130

 MMsINC code: MMs00638698
Type: Neutral
Formula: C14H14N4OS3
SMILES:   s1cccc1-c1nnc(SCC(=O)NCc2sccc2)n1C
InChI:   InChI=1/C14H14N4OS3/c1-18-13(11-5-3-7-21-11)16-17-14(18)22-9-12(19)15-8-10-4-2-6-20-10/h2-7H,8-9H2,1H3,(H,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.491 g/mol  logS: -5.55588  SlogP: 3.6392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165212  Sterimol/B1: 2.11862  Sterimol/B2: 3.24226  Sterimol/B3: 3.98381
  Sterimol/B4: 6.28488  Sterimol/L: 20.237 
 
 Surface and Volume Properties
  Accessible surface: 593.128  Positive charged surface: 306.638  Negative charged surface: 286.49  Volume: 304.875
  Hydrophobic surface: 468.705  Hydrophilic surface: 124.423
 
 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.