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CHEMDIV-ZINC05036346

 MMsINC code: MMs00982140
Type: Neutral
Formula: C22H25ClN2OS
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H25ClN2OS/c1-14-4-3-5-18(15(14)2)24-22(26)20-12-21-19(10-11-27-21)25(20)13-16-6-8-17(23)9-7-16/h6-12,14-15,18H,3-5,13H2,1-2H3,(H,24,26)/t14-,15-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=63.1158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.974 g/mol  logS: -6.18071  SlogP: 6.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100258  Sterimol/B1: 2.42619  Sterimol/B2: 6.02509  Sterimol/B3: 6.05058
  Sterimol/B4: 6.95562  Sterimol/L: 15.511 
 
 Surface and Volume Properties
  Accessible surface: 647.568  Positive charged surface: 340.413  Negative charged surface: 307.156  Volume: 382.25
  Hydrophobic surface: 579.779  Hydrophilic surface: 67.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.