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CHEMDIV-ZINC06857791

 MMsINC code: MMs01047467
Type: Neutral
Formula: C13H12ClN3OS
SMILES:   Clc1ccc(NC(=O)c2cnc(SC)nc2C)cc1
InChI:   InChI=1/C13H12ClN3OS/c1-8-11(7-15-13(16-8)19-2)12(18)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=59.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.778 g/mol  logS: -4.92855  SlogP: 3.41262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017487  Sterimol/B1: 2.17248  Sterimol/B2: 2.17389  Sterimol/B3: 2.97817
  Sterimol/B4: 6.97633  Sterimol/L: 17.3539 
 
 Surface and Volume Properties
  Accessible surface: 511.053  Positive charged surface: 264.517  Negative charged surface: 246.536  Volume: 259.25
  Hydrophobic surface: 415.325  Hydrophilic surface: 95.728
 
 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.