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NCID-ZINC05846697

 MMsINC code: MMs02506854
Type: Neutral
Formula: C15H16ClNOS
SMILES:   Clc1cc(S(=O)Nc2c(cc(cc2C)C)C)ccc1
InChI:   InChI=1/C15H16ClNOS/c1-10-7-11(2)15(12(3)8-10)17-19(18)14-6-4-5-13(16)9-14/h4-9,17H,1-3H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=88.9531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.818 g/mol  logS: -4.72535  SlogP: 4.39996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579071  Sterimol/B1: 3.86371  Sterimol/B2: 4.09444  Sterimol/B3: 4.64407
  Sterimol/B4: 4.79309  Sterimol/L: 15.2886 
 
 Surface and Volume Properties
  Accessible surface: 517.522  Positive charged surface: 259.547  Negative charged surface: 257.975  Volume: 274.125
  Hydrophobic surface: 479.494  Hydrophilic surface: 38.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.