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PUBCHEM-ZINC01158850

 MMsINC code: MMs02780780
Type: Neutral
Formula: C20H22Cl2N2O4S
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCC1OCCC1
InChI:   InChI=1/C20H22Cl2N2O4S/c21-16-5-3-15(4-6-16)13-24(14-20(25)23-12-18-2-1-11-28-18)29(26,27)19-9-7-17(22)8-10-19/h3-10,18H,1-2,11-14H2,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4077 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: 0.0946705  Sterimol/B1: 3.69205  Sterimol/B2: 4.24273  Sterimol/B3: 5.60179
  Sterimol/B4: 6.62831  Sterimol/L: 17.8249 
 
 Surface and Volume Properties
  Accessible surface: 685.081  Positive charged surface: 356.166  Negative charged surface: 328.915  Volume: 395.875
  Hydrophobic surface: 575.981  Hydrophilic surface: 109.1
 
 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.