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CHEMBLOCK-ZINC04594075

MMsINC code: MMs00560359

Type: Neutral
Formula: C20H24ClNO4S
SMILES:   Clc1ccccc1C(NS(=O)(=O)c1c(cc(cc1C)C)C)CC(OCC)=O
InChI:   InChI=1/C20H24ClNO4S/c1-5-26-19(23)12-18(16-8-6-7-9-17(16)21)22-27(24,25)20-14(3)10-13(2)11-15(20)4/h6-11,18,22H,5,12H2,1-4H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=66.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.934 g/mol  logS: -5.13721  SlogP: 4.33356  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237599  Sterimol/B1: 2.1511  Sterimol/B2: 4.16259  Sterimol/B3: 5.65797
  Sterimol/B4: 9.60614  Sterimol/L: 15.1605 
 
 Surface and Volume Properties
  Accessible surface: 612.937  Positive charged surface: 349.818  Negative charged surface: 263.119  Volume: 372.375
  Hydrophobic surface: 525.248  Hydrophilic surface: 87.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.