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MAYBRIDGE-ZINC00131599

 MMsINC code: MMs02137441
Type: Neutral
Formula: C15H12ClN3OS2
SMILES:   Clc1cc(NC(=O)NCc2nc(sc2)-c2sccc2)ccc1
InChI:   InChI=1/C15H12ClN3OS2/c16-10-3-1-4-11(7-10)19-15(20)17-8-12-9-22-14(18-12)13-5-2-6-21-13/h1-7,9H,8H2,(H2,17,19,20)

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Potential Energy
Epot(MMFF94)=37.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.866 g/mol  logS: -5.26114  SlogP: 5.1131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246986  Sterimol/B1: 2.93808  Sterimol/B2: 3.72045  Sterimol/B3: 4.09108
  Sterimol/B4: 5.82567  Sterimol/L: 18.7578 
 
 Surface and Volume Properties
  Accessible surface: 592.324  Positive charged surface: 264.27  Negative charged surface: 328.054  Volume: 300.375
  Hydrophobic surface: 504.727  Hydrophilic surface: 87.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.