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CHEMDIV-ZINC06810521

 MMsINC code: MMs01038207
Type: Neutral
Formula: C16H18ClN3OS
SMILES:   Clc1cnc(SCCC)nc1C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C16H18ClN3OS/c1-3-9-22-16-18-10-13(17)14(20-16)15(21)19-12-7-5-11(4-2)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=59.2959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.859 g/mol  logS: -6.2862  SlogP: 4.44677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200851  Sterimol/B1: 2.71016  Sterimol/B2: 3.10894  Sterimol/B3: 3.33591
  Sterimol/B4: 7.12577  Sterimol/L: 20.0643 
 
 Surface and Volume Properties
  Accessible surface: 612.67  Positive charged surface: 377.948  Negative charged surface: 234.722  Volume: 311.25
  Hydrophobic surface: 466.327  Hydrophilic surface: 146.343
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.