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CHEMDIV-ZINC02938352

 MMsINC code: MMs00894288
Type: Neutral
Formula: C19H23ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)NCC2CCC(CC2)C(=O)NCc2occc2)cc1
InChI:   InChI=1/C19H23ClN2O4S/c20-16-7-9-18(10-8-16)27(24,25)22-12-14-3-5-15(6-4-14)19(23)21-13-17-2-1-11-26-17/h1-2,7-11,14-15,22H,3-6,12-13H2,(H,21,23)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.922 g/mol  logS: -4.43792  SlogP: 3.6005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085647  Sterimol/B1: 3.28668  Sterimol/B2: 4.24007  Sterimol/B3: 4.40222
  Sterimol/B4: 7.0533  Sterimol/L: 20.4166 
 
 Surface and Volume Properties
  Accessible surface: 670.661  Positive charged surface: 349.635  Negative charged surface: 321.026  Volume: 364.625
  Hydrophobic surface: 546.104  Hydrophilic surface: 124.557
 
 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.