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CHEMDIV-ZINC05036615

 MMsINC code: MMs00982280
Type: Neutral
Formula: C17H17ClN2O2S
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCc1cc(OC)ccc1
InChI:   InChI=1/C17H17ClN2O2S/c1-3-20-13-9-16(18)23-15(13)8-14(20)17(21)19-10-11-5-4-6-12(7-11)22-2/h4-9H,3,10H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=37.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.854 g/mol  logS: -4.68143  SlogP: 4.8475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675006  Sterimol/B1: 2.46651  Sterimol/B2: 2.51248  Sterimol/B3: 5.56665
  Sterimol/B4: 7.67727  Sterimol/L: 17.7242 
 
 Surface and Volume Properties
  Accessible surface: 608.199  Positive charged surface: 335.447  Negative charged surface: 272.751  Volume: 319.125
  Hydrophobic surface: 532.912  Hydrophilic surface: 75.287
 
 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.