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CHEMBRIDGE-ZINC00951879

 MMsINC code: MMs00647938
Type: Neutral
Formula: C21H17N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCc1ccccc1)C2=O)-c1ccccc1
InChI:   InChI=1/C21H17N3O2S/c25-18(22-11-15-7-3-1-4-8-15)12-24-14-23-20-19(21(24)26)17(13-27-20)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -6.3136  SlogP: 4.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481871  Sterimol/B1: 3.41951  Sterimol/B2: 3.72339  Sterimol/B3: 4.54891
  Sterimol/B4: 6.93316  Sterimol/L: 17.4272 
 
 Surface and Volume Properties
  Accessible surface: 637.856  Positive charged surface: 351.251  Negative charged surface: 286.605  Volume: 349.875
  Hydrophobic surface: 534.907  Hydrophilic surface: 102.949
 
 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.