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ASINEX-ZINC01327180

 MMsINC code: MMs00235749
Type: Neutral
Formula: C19H18ClN3S2
SMILES:   Clc1ccccc1NC(=S)N1CCC(CC1)c1sc2c(n1)cccc2
InChI:   InChI=1/C19H18ClN3S2/c20-14-5-1-2-6-15(14)22-19(24)23-11-9-13(10-12-23)18-21-16-7-3-4-8-17(16)25-18/h1-8,13H,9-12H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=78.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.959 g/mol  logS: -6.28331  SlogP: 5.5261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831669  Sterimol/B1: 2.8791  Sterimol/B2: 3.42213  Sterimol/B3: 5.61923
  Sterimol/B4: 6.71564  Sterimol/L: 17.8797 
 
 Surface and Volume Properties
  Accessible surface: 623.614  Positive charged surface: 309.936  Negative charged surface: 313.678  Volume: 350.25
  Hydrophobic surface: 529.38  Hydrophilic surface: 94.234
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.