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NIH-ZINC04034889

 MMsINC code: MMs02527541
Type: Neutral
Formula: C14H11N3O2S
SMILES:   s1cccc1CNC(=O)C1=CN=C2N(C=CC=C2)C1=O
InChI:   InChI=1/C14H11N3O2S/c18-13(16-8-10-4-3-7-20-10)11-9-15-12-5-1-2-6-17(12)14(11)19/h1-7,9H,8H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.327 g/mol  logS: -3.24457  SlogP: 1.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296925  Sterimol/B1: 3.32541  Sterimol/B2: 3.47539  Sterimol/B3: 3.89418
  Sterimol/B4: 6.04322  Sterimol/L: 15.0387 
 
 Surface and Volume Properties
  Accessible surface: 502.429  Positive charged surface: 261.782  Negative charged surface: 240.647  Volume: 253
  Hydrophobic surface: 405.269  Hydrophilic surface: 97.16
 
 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.