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ENAMINE-ZINC03338050

 MMsINC code: MMs01381168
Type: Neutral
Formula: C11H10N4O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)N)cc1
InChI:   InChI=1/C11H10N4O2S/c12-10(17)14-8-3-1-7(2-4-8)9(16)15-11-13-5-6-18-11/h1-6H,(H3,12,14,17)(H,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.293 g/mol  logS: -2.97554  SlogP: 1.886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00523379  Sterimol/B1: 2.12267  Sterimol/B2: 2.5079  Sterimol/B3: 2.92896
  Sterimol/B4: 5.14102  Sterimol/L: 16.6351 
 
 Surface and Volume Properties
  Accessible surface: 462.58  Positive charged surface: 267.059  Negative charged surface: 195.521  Volume: 222.625
  Hydrophobic surface: 267.701  Hydrophilic surface: 194.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.