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PUBCHEM-ZINC03008059

 MMsINC code: MMs02979082
Type: Neutral
Formula: C18H17ClN2OS2
SMILES:   Clc1cc(NC(=S)N(C(C)c2sccc2)Cc2occc2)ccc1
InChI:   InChI=1/C18H17ClN2OS2/c1-13(17-8-4-10-24-17)21(12-16-7-3-9-22-16)18(23)20-15-6-2-5-14(19)11-15/h2-11,13H,12H2,1H3,(H,20,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=111.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.932 g/mol  logS: -6.93132  SlogP: 6.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255891  Sterimol/B1: 2.36569  Sterimol/B2: 4.90516  Sterimol/B3: 5.92875
  Sterimol/B4: 6.67697  Sterimol/L: 13.0835 
 
 Surface and Volume Properties
  Accessible surface: 572.793  Positive charged surface: 271.254  Negative charged surface: 301.54  Volume: 338.75
  Hydrophobic surface: 504.105  Hydrophilic surface: 68.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.