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CHEMDIV-ZINC05036613

 MMsINC code: MMs00982279
Type: Neutral
Formula: C17H17ClN2O2S
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCc1ccccc1OC
InChI:   InChI=1/C17H17ClN2O2S/c1-3-20-12-9-16(18)23-15(12)8-13(20)17(21)19-10-11-6-4-5-7-14(11)22-2/h4-9H,3,10H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=37.8047 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: 0.12207  Sterimol/B1: 2.28908  Sterimol/B2: 4.49762  Sterimol/B3: 4.73463
  Sterimol/B4: 7.63071  Sterimol/L: 16.738 
 
 Surface and Volume Properties
  Accessible surface: 601.016  Positive charged surface: 330.413  Negative charged surface: 270.604  Volume: 318.375
  Hydrophobic surface: 535.377  Hydrophilic surface: 65.639
 
 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.