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NCID-ZINC01659914

 MMsINC code: MMs02297401
Type: Neutral
Formula: C13H13ClN4OS
SMILES:   Clc1nc(nc(SCc2ccccc2)c1N)NC(=O)C
InChI:   InChI=1/C13H13ClN4OS/c1-8(19)16-13-17-11(14)10(15)12(18-13)20-7-9-5-3-2-4-6-9/h2-6H,7,15H2,1H3,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=43.4055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.793 g/mol  logS: -4.96592  SlogP: 3.2293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560891  Sterimol/B1: 2.03702  Sterimol/B2: 3.61681  Sterimol/B3: 3.61848
  Sterimol/B4: 8.49523  Sterimol/L: 16.0845 
 
 Surface and Volume Properties
  Accessible surface: 537.916  Positive charged surface: 290.901  Negative charged surface: 247.015  Volume: 270.375
  Hydrophobic surface: 373.991  Hydrophilic surface: 163.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.