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CHEMBRIDGE-ZINC00151369

 MMsINC code: MMs00592456
Type: Neutral
Formula: C18H16N2O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)c1ccccc1)C2=O
InChI:   InChI=1/C18H16N2O2S/c21-14(12-6-2-1-3-7-12)10-20-11-19-17-16(18(20)22)13-8-4-5-9-15(13)23-17/h1-3,6-7,11H,4-5,8-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.13481  SlogP: 3.62534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573594  Sterimol/B1: 3.32747  Sterimol/B2: 3.54557  Sterimol/B3: 3.8183
  Sterimol/B4: 5.94945  Sterimol/L: 17.132 
 
 Surface and Volume Properties
  Accessible surface: 552.618  Positive charged surface: 332.396  Negative charged surface: 220.222  Volume: 299.875
  Hydrophobic surface: 462.796  Hydrophilic surface: 89.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.