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IFLAB-ZINC00452062

 MMsINC code: MMs01978962
Type: Neutral
Formula: C16H18ClNO2S
SMILES:   Clc1c2c(cccc2)c(S(=O)(=O)N2CC(CCC2)C)cc1
InChI:   InChI=1/C16H18ClNO2S/c1-12-5-4-10-18(11-12)21(19,20)16-9-8-15(17)13-6-2-3-7-14(13)16/h2-3,6-9,12H,4-5,10-11H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=53.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.844 g/mol  logS: -4.86653  SlogP: 3.9138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152844  Sterimol/B1: 2.35184  Sterimol/B2: 4.92237  Sterimol/B3: 4.92486
  Sterimol/B4: 6.09462  Sterimol/L: 13.6711 
 
 Surface and Volume Properties
  Accessible surface: 510.437  Positive charged surface: 271.369  Negative charged surface: 228.654  Volume: 290.5
  Hydrophobic surface: 439.768  Hydrophilic surface: 70.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.