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PUBCHEM-ZINC02934121

 MMsINC code: MMs02962309
Type: Neutral
Formula: C18H22ClN3OS
SMILES:   Clc1cc(NC(=S)N(C(C)c2ncccc2)C(C)C)ccc1OC
InChI:   InChI=1/C18H22ClN3OS/c1-12(2)22(13(3)16-7-5-6-10-20-16)18(24)21-14-8-9-17(23-4)15(19)11-14/h5-13H,1-4H3,(H,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=169.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.913 g/mol  logS: -5.20476  SlogP: 5.0075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109644  Sterimol/B1: 2.34372  Sterimol/B2: 4.02476  Sterimol/B3: 4.69467
  Sterimol/B4: 8.44718  Sterimol/L: 17.0435 
 
 Surface and Volume Properties
  Accessible surface: 600.305  Positive charged surface: 343.384  Negative charged surface: 256.921  Volume: 343.75
  Hydrophobic surface: 495.752  Hydrophilic surface: 104.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.