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PUBCHEM-ZINC05476332

 MMsINC code: MMs03280127
Type: Neutral
Formula: C19H18ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(cc1)C(CC)C)cccc2
InChI:   InChI=1/C19H18ClNOS/c1-3-12(2)13-8-10-14(11-9-13)21-19(22)18-17(20)15-6-4-5-7-16(15)23-18/h4-12H,3H2,1-2H3,(H,21,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=73.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.878 g/mol  logS: -7.76209  SlogP: 6.3205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253006  Sterimol/B1: 2.42504  Sterimol/B2: 3.68206  Sterimol/B3: 4.21898
  Sterimol/B4: 5.13349  Sterimol/L: 19.0528 
 
 Surface and Volume Properties
  Accessible surface: 594.828  Positive charged surface: 306.24  Negative charged surface: 282.995  Volume: 324.625
  Hydrophobic surface: 521.386  Hydrophilic surface: 73.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.