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PUBCHEM-ZINC00668667

 MMsINC code: MMs02724065
Type: Neutral
Formula: C18H19ClN2O2S
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc2c(CCCCCC2)c1C(=O)N
InChI:   InChI=1/C18H19ClN2O2S/c19-12-7-5-6-11(10-12)17(23)21-18-15(16(20)22)13-8-3-1-2-4-9-14(13)24-18/h5-7,10H,1-4,8-9H2,(H2,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=115.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.881 g/mol  logS: -6.42554  SlogP: 4.41164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458932  Sterimol/B1: 2.9277  Sterimol/B2: 3.16824  Sterimol/B3: 3.74792
  Sterimol/B4: 6.59204  Sterimol/L: 16.5699 
 
 Surface and Volume Properties
  Accessible surface: 575.273  Positive charged surface: 315.451  Negative charged surface: 259.822  Volume: 323.75
  Hydrophobic surface: 456.915  Hydrophilic surface: 118.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.