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CHEMDIV-ZINC04874248

 MMsINC code: MMs00959226
Type: Neutral
Formula: C22H24ClN3OS
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN1CCCCC1
InChI:   InChI=1/C22H24ClN3OS/c23-21-10-9-20(28-21)19-15-17(16-7-2-3-8-18(16)25-19)22(27)24-11-6-14-26-12-4-1-5-13-26/h2-3,7-10,15H,1,4-6,11-14H2,(H,24,27)

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Potential Energy
Epot(MMFF94)=64.9637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.973 g/mol  logS: -6.03664  SlogP: 5.2225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173903  Sterimol/B1: 2.56415  Sterimol/B2: 3.08499  Sterimol/B3: 3.35476
  Sterimol/B4: 12.4397  Sterimol/L: 18.2302 
 
 Surface and Volume Properties
  Accessible surface: 710.598  Positive charged surface: 416.585  Negative charged surface: 288.477  Volume: 388.5
  Hydrophobic surface: 654.814  Hydrophilic surface: 55.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00959227
CHEMDIV-ZINC04874248