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CHEMBRIDGE-ZINC01054939

 MMsINC code: MMs00654312
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1c(C)c(-c2ccccc2)c(C(=O)N)c1NC(=O)c1cccnc1
InChI:   InChI=1/C18H15N3O2S/c1-11-14(12-6-3-2-4-7-12)15(16(19)22)18(24-11)21-17(23)13-8-5-9-20-10-13/h2-10H,1H3,(H2,19,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.403 g/mol  logS: -5.05363  SlogP: 3.46972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387187  Sterimol/B1: 2.44426  Sterimol/B2: 2.65345  Sterimol/B3: 3.96294
  Sterimol/B4: 7.74349  Sterimol/L: 17.4342 
 
 Surface and Volume Properties
  Accessible surface: 569.772  Positive charged surface: 333.712  Negative charged surface: 236.06  Volume: 309.375
  Hydrophobic surface: 435.399  Hydrophilic surface: 134.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.