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CHEMDIV-ZINC06798788

 MMsINC code: MMs01027148
Type: Neutral
Formula: C20H19ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NC2CCCC2)cccc3)cc1
InChI:   InChI=1/C20H19ClN2OS/c21-13-9-11-15(12-10-13)25-19-16-7-3-4-8-17(16)23-18(19)20(24)22-14-5-1-2-6-14/h3-4,7-12,14,23H,1-2,5-6H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=55.2967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.904 g/mol  logS: -6.5093  SlogP: 5.6449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109318  Sterimol/B1: 3.24518  Sterimol/B2: 3.75677  Sterimol/B3: 4.87548
  Sterimol/B4: 9.93448  Sterimol/L: 14.5703 
 
 Surface and Volume Properties
  Accessible surface: 626.067  Positive charged surface: 334.429  Negative charged surface: 288.591  Volume: 343.125
  Hydrophobic surface: 580.627  Hydrophilic surface: 45.44
 
 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.