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CHEMBRIDGE-ZINC02845445

 MMsINC code: MMs00725616
Type: Neutral
Formula: C14H11N3O3S
SMILES:   s1ccnc1NC(=O)c1cc2c(cc1)C(=O)N(CC)C2=O
InChI:   InChI=1/C14H11N3O3S/c1-2-17-12(19)9-4-3-8(7-10(9)13(17)20)11(18)16-14-15-5-6-21-14/h3-7H,2H2,1H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.326 g/mol  logS: -3.7033  SlogP: 2.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152577  Sterimol/B1: 2.06685  Sterimol/B2: 3.42788  Sterimol/B3: 3.47208
  Sterimol/B4: 5.00366  Sterimol/L: 17.5549 
 
 Surface and Volume Properties
  Accessible surface: 507.358  Positive charged surface: 284.157  Negative charged surface: 223.201  Volume: 257
  Hydrophobic surface: 335.266  Hydrophilic surface: 172.092
 
 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.