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PUBCHEM-ZINC00350402

 MMsINC code: MMs02661111
Type: Neutral
Formula: C14H10N4O2S
SMILES:   s1ccnc1NC(=O)c1nn(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C14H10N4O2S/c19-12(16-14-15-7-9-21-14)11-6-8-18(17-11)13(20)10-4-2-1-3-5-10/h1-9H,(H,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.326 g/mol  logS: -3.46442  SlogP: 2.2804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00042376  Sterimol/B1: 2.20018  Sterimol/B2: 2.23204  Sterimol/B3: 2.53611
  Sterimol/B4: 8.18777  Sterimol/L: 15.9267 
 
 Surface and Volume Properties
  Accessible surface: 512.7  Positive charged surface: 256.894  Negative charged surface: 255.806  Volume: 260.125
  Hydrophobic surface: 365.781  Hydrophilic surface: 146.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.