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CHEMDIV-ZINC00545960

 MMsINC code: MMs00855140
Type: Neutral
Formula: C14H21ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2N(C)C)cc1
InChI:   InChI=1/C14H21ClN2O2S/c1-17(2)14-6-4-3-5-13(14)16-20(18,19)12-9-7-11(15)8-10-12/h7-10,13-14,16H,3-6H2,1-2H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=35.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.853 g/mol  logS: -2.81096  SlogP: 2.4911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263557  Sterimol/B1: 3.33401  Sterimol/B2: 3.63089  Sterimol/B3: 5.1744
  Sterimol/B4: 6.68215  Sterimol/L: 12.959 
 
 Surface and Volume Properties
  Accessible surface: 497.917  Positive charged surface: 303.21  Negative charged surface: 194.707  Volume: 287.25
  Hydrophobic surface: 424.68  Hydrophilic surface: 73.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00855141
CHEMDIV-ZINC00545960