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ENAMINE-ZINC03384047

 MMsINC code: MMs01409023
Type: Neutral
Formula: C15H14ClNO3S
SMILES:   Clc1cc(C)c(NC(=O)COC(=O)c2sccc2C)cc1
InChI:   InChI=1/C15H14ClNO3S/c1-9-5-6-21-14(9)15(19)20-8-13(18)17-12-4-3-11(16)7-10(12)2/h3-7H,8H2,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.8 g/mol  logS: -4.62494  SlogP: 3.81384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145862  Sterimol/B1: 2.56514  Sterimol/B2: 2.7096  Sterimol/B3: 3.0395
  Sterimol/B4: 6.06691  Sterimol/L: 17.8508 
 
 Surface and Volume Properties
  Accessible surface: 563.835  Positive charged surface: 272.444  Negative charged surface: 291.392  Volume: 284.25
  Hydrophobic surface: 495.39  Hydrophilic surface: 68.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.