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MAYBRIDGE-ZINC04377451

 MMsINC code: MMs02172712
Type: Neutral
Formula: C19H19ClN2S2
SMILES:   Clc1ccc(cc1)CSc1sc(nn1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H19ClN2S2/c1-19(2,3)15-8-6-14(7-9-15)17-21-22-18(24-17)23-12-13-4-10-16(20)11-5-13/h4-11H,12H2,1-3H3

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Potential Energy
Epot(MMFF94)=79.5263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.96 g/mol  logS: -9.55192  SlogP: 6.7147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031361  Sterimol/B1: 2.37664  Sterimol/B2: 2.83077  Sterimol/B3: 4.54366
  Sterimol/B4: 4.87256  Sterimol/L: 21.8252 
 
 Surface and Volume Properties
  Accessible surface: 639.031  Positive charged surface: 302.398  Negative charged surface: 336.633  Volume: 350.75
  Hydrophobic surface: 502.344  Hydrophilic surface: 136.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.