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CHEMDIV-ZINC05135553

 MMsINC code: MMs00991007
Type: Neutral
Formula: C22H17ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCc2ccccc2)cccc3)cc1
InChI:   InChI=1/C22H17ClN2OS/c23-16-10-12-17(13-11-16)27-21-18-8-4-5-9-19(18)25-20(21)22(26)24-14-15-6-2-1-3-7-15/h1-13,25H,14H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=60.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.91 g/mol  logS: -7.32128  SlogP: 6.1689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103105  Sterimol/B1: 3.79535  Sterimol/B2: 5.00522  Sterimol/B3: 6.54131
  Sterimol/B4: 6.62974  Sterimol/L: 15.5188 
 
 Surface and Volume Properties
  Accessible surface: 662.002  Positive charged surface: 316.101  Negative charged surface: 342.913  Volume: 363.875
  Hydrophobic surface: 605.747  Hydrophilic surface: 56.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.