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PUBCHEM-ZINC00040270

 MMsINC code: MMs02628742
Type: Neutral
Formula: C11H9N3OS2
SMILES:   s1ccnc1NC(=S)NC(=O)c1ccccc1
InChI:   InChI=1/C11H9N3OS2/c15-9(8-4-2-1-3-5-8)13-10(16)14-11-12-6-7-17-11/h1-7H,(H2,12,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.345 g/mol  logS: -4.28973  SlogP: 2.2699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000428825  Sterimol/B1: 2.15862  Sterimol/B2: 2.50738  Sterimol/B3: 3.49186
  Sterimol/B4: 4.63796  Sterimol/L: 15.766 
 
 Surface and Volume Properties
  Accessible surface: 450.015  Positive charged surface: 234.459  Negative charged surface: 215.556  Volume: 224.375
  Hydrophobic surface: 314.399  Hydrophilic surface: 135.616
 
 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.