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ENAMINE-ZINC04890072

 MMsINC code: MMs01561938
Type: Neutral
Formula: C17H15ClN2O4S
SMILES:   Clc1cc(NC(=O)c2sccc2)c(cc1)C(OCC(=O)NC1CC1)=O
InChI:   InChI=1/C17H15ClN2O4S/c18-10-3-6-12(17(23)24-9-15(21)19-11-4-5-11)13(8-10)20-16(22)14-2-1-7-25-14/h1-3,6-8,11H,4-5,9H2,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=78.3162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -5.00251  SlogP: 3.0892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168763  Sterimol/B1: 2.54262  Sterimol/B2: 3.14287  Sterimol/B3: 3.18345
  Sterimol/B4: 10.6032  Sterimol/L: 17.5236 
 
 Surface and Volume Properties
  Accessible surface: 637.547  Positive charged surface: 321.223  Negative charged surface: 316.324  Volume: 327.625
  Hydrophobic surface: 482.129  Hydrophilic surface: 155.418
 
 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.