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PUBCHEM-ZINC02862541

 MMsINC code: MMs02944921
Type: Neutral
Formula: C15H19ClN2O2S
SMILES:   Clc1ccc(SCCCCN2C(=O)C(NC2=O)(C)C)cc1
InChI:   InChI=1/C15H19ClN2O2S/c1-15(2)13(19)18(14(20)17-15)9-3-4-10-21-12-7-5-11(16)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=22.1653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.848 g/mol  logS: -4.64248  SlogP: 3.5427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374985  Sterimol/B1: 3.10048  Sterimol/B2: 3.86033  Sterimol/B3: 4.56186
  Sterimol/B4: 4.80243  Sterimol/L: 18.5757 
 
 Surface and Volume Properties
  Accessible surface: 580.309  Positive charged surface: 313.631  Negative charged surface: 266.679  Volume: 301.375
  Hydrophobic surface: 416.203  Hydrophilic surface: 164.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.