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CHEMDIV-ZINC03045802

 MMsINC code: MMs00907682
Type: Neutral
Formula: C18H22ClN3OS
SMILES:   Clc1cc2sc(nc2cc1)N1CCC(CC1)C(=O)NC1CCCC1
InChI:   InChI=1/C18H22ClN3OS/c19-13-5-6-15-16(11-13)24-18(21-15)22-9-7-12(8-10-22)17(23)20-14-3-1-2-4-14/h5-6,11-12,14H,1-4,7-10H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=71.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.913 g/mol  logS: -4.77078  SlogP: 4.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336122  Sterimol/B1: 2.8849  Sterimol/B2: 3.38148  Sterimol/B3: 4.22009
  Sterimol/B4: 4.63486  Sterimol/L: 20.5226 
 
 Surface and Volume Properties
  Accessible surface: 619.149  Positive charged surface: 386.318  Negative charged surface: 232.831  Volume: 337.25
  Hydrophobic surface: 556.335  Hydrophilic surface: 62.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.