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CHEMBRIDGE-ZINC01170758

 MMsINC code: MMs00679101
Type: Neutral
Formula: C18H18ClNO5S
SMILES:   Clc1ccc(cc1)CSCC(=O)Nc1cc(OC)c(OC)cc1C(O)=O
InChI:   InChI=1/C18H18ClNO5S/c1-24-15-7-13(18(22)23)14(8-16(15)25-2)20-17(21)10-26-9-11-3-5-12(19)6-4-11/h3-8H,9-10H2,1-2H3,(H,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=107.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.863 g/mol  logS: -5.1512  SlogP: 4.1937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360677  Sterimol/B1: 3.16081  Sterimol/B2: 4.09602  Sterimol/B3: 5.61457
  Sterimol/B4: 6.26557  Sterimol/L: 20.5892 
 
 Surface and Volume Properties
  Accessible surface: 658.922  Positive charged surface: 416.422  Negative charged surface: 242.499  Volume: 345.125
  Hydrophobic surface: 490.252  Hydrophilic surface: 168.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00679102
CHEMBRIDGE-ZINC01170758