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PUBCHEM-ZINC01015457

 MMsINC code: MMs02757135
Type: Neutral
Formula: C20H22Cl2N2O4S
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCC1OCCC1
InChI:   InChI=1/C20H22Cl2N2O4S/c21-16-7-9-18(10-8-16)29(26,27)24(13-15-4-1-2-6-19(15)22)14-20(25)23-12-17-5-3-11-28-17/h1-2,4,6-10,17H,3,5,11-14H2,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.378 g/mol  logS: -5.40251  SlogP: 3.7459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639086  Sterimol/B1: 2.24547  Sterimol/B2: 3.24577  Sterimol/B3: 5.0349
  Sterimol/B4: 10.2275  Sterimol/L: 18.0901 
 
 Surface and Volume Properties
  Accessible surface: 675.291  Positive charged surface: 377.024  Negative charged surface: 298.267  Volume: 389.875
  Hydrophobic surface: 591.685  Hydrophilic surface: 83.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.