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ENAMINE-ZINC03384624

 MMsINC code: MMs01409511
Type: Neutral
Formula: C15H14ClNO3S
SMILES:   Clc1ccc(NC(=O)C(OC(=O)c2sc(cc2)C)C)cc1
InChI:   InChI=1/C15H14ClNO3S/c1-9-3-8-13(21-9)15(19)20-10(2)14(18)17-12-6-4-11(16)5-7-12/h3-8,10H,1-2H3,(H,17,18)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.8 g/mol  logS: -4.9446  SlogP: 3.89392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045119  Sterimol/B1: 2.6273  Sterimol/B2: 3.32697  Sterimol/B3: 3.63826
  Sterimol/B4: 6.63697  Sterimol/L: 17.7785 
 
 Surface and Volume Properties
  Accessible surface: 565.797  Positive charged surface: 264.642  Negative charged surface: 301.155  Volume: 285.125
  Hydrophobic surface: 476.536  Hydrophilic surface: 89.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.