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PUBCHEM-ZINC00649730

 MMsINC code: MMs02720251
Type: Neutral
Formula: C22H17ClN2OS
SMILES:   Clc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1sccc1
InChI:   InChI=1/C22H17ClN2OS/c23-15-9-7-14(8-10-15)21-20-17(16-4-1-2-5-18(16)24-20)11-12-25(21)22(26)19-6-3-13-27-19/h1-10,13,21,24H,11-12H2/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=114.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.91 g/mol  logS: -6.12847  SlogP: 5.76617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288399  Sterimol/B1: 4.3313  Sterimol/B2: 4.36798  Sterimol/B3: 4.7443
  Sterimol/B4: 8.47128  Sterimol/L: 14.5761 
 
 Surface and Volume Properties
  Accessible surface: 604.09  Positive charged surface: 290.015  Negative charged surface: 308.904  Volume: 353
  Hydrophobic surface: 554.178  Hydrophilic surface: 49.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.