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CHEMDIV-ZINC06798773

 MMsINC code: MMs01027132
Type: Neutral
Formula: C21H21ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)N2CCCCCC2)cccc3)cc1
InChI:   InChI=1/C21H21ClN2OS/c22-15-9-11-16(12-10-15)26-20-17-7-3-4-8-18(17)23-19(20)21(25)24-13-5-1-2-6-14-24/h3-4,7-12,23H,1-2,5-6,13-14H2

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Potential Energy
Epot(MMFF94)=74.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.931 g/mol  logS: -6.40331  SlogP: 5.9887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204069  Sterimol/B1: 2.65881  Sterimol/B2: 3.16823  Sterimol/B3: 5.37355
  Sterimol/B4: 9.80024  Sterimol/L: 13.4451 
 
 Surface and Volume Properties
  Accessible surface: 605.905  Positive charged surface: 346.111  Negative charged surface: 257.877  Volume: 357.25
  Hydrophobic surface: 561.658  Hydrophilic surface: 44.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.