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PUBCHEM-ZINC06885088

 MMsINC code: MMs03889449
Type: Neutral
Formula: C22H22ClNO2S
SMILES:   Clc1c2c(cccc2S(=O)(=O)N2CCC(CC2)Cc2ccccc2)ccc1
InChI:   InChI=1/C22H22ClNO2S/c23-20-10-4-8-19-9-5-11-21(22(19)20)27(25,26)24-14-12-18(13-15-24)16-17-6-2-1-3-7-17/h1-11,18H,12-16H2

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Potential Energy
Epot(MMFF94)=136.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.942 g/mol  logS: -6.68214  SlogP: 5.13657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864886  Sterimol/B1: 2.58801  Sterimol/B2: 3.57247  Sterimol/B3: 5.30151
  Sterimol/B4: 5.7846  Sterimol/L: 18.0188 
 
 Surface and Volume Properties
  Accessible surface: 602.537  Positive charged surface: 330.108  Negative charged surface: 262.489  Volume: 366.875
  Hydrophobic surface: 564.255  Hydrophilic surface: 38.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.