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MAYBRIDGE-ZINC01043329

 MMsINC code: MMs02155110
Type: Neutral
Formula: C18H16Cl2N2O4S
SMILES:   Clc1cc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(OC)=O)cc(Cl)c1
InChI:   InChI=1/C18H16Cl2N2O4S/c1-26-18(23)17(6-11-10-21-16-5-3-2-4-15(11)16)22-27(24,25)14-8-12(19)7-13(20)9-14/h2-5,7-10,17,21-22H,6H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.308 g/mol  logS: -5.21888  SlogP: 3.53727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299572  Sterimol/B1: 3.81311  Sterimol/B2: 5.017  Sterimol/B3: 5.67256
  Sterimol/B4: 6.64909  Sterimol/L: 13.6758 
 
 Surface and Volume Properties
  Accessible surface: 568.841  Positive charged surface: 291.851  Negative charged surface: 273.96  Volume: 354.125
  Hydrophobic surface: 438.24  Hydrophilic surface: 130.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.