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CHEMBRIDGE-ZINC00148404

 MMsINC code: MMs00591910
Type: Neutral
Formula: C19H15N3O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)c2noc(c2)C)cc1)C
InChI:   InChI=1/C19H15N3O2S/c1-11-3-8-15-17(9-11)25-19(21-15)13-4-6-14(7-5-13)20-18(23)16-10-12(2)24-22-16/h3-10H,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -6.31222  SlogP: 4.82044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0059148  Sterimol/B1: 2.43275  Sterimol/B2: 2.74542  Sterimol/B3: 4.18762
  Sterimol/B4: 4.48159  Sterimol/L: 21.7231 
 
 Surface and Volume Properties
  Accessible surface: 613.764  Positive charged surface: 316.765  Negative charged surface: 296.999  Volume: 320.25
  Hydrophobic surface: 510.876  Hydrophilic surface: 102.888
 
 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.