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IFLAB-ZINC04200583

 MMsINC code: MMs02028142
Type: Neutral
Formula: C13H9ClN4O3S2
SMILES:   Clc1ccc(nc1)NC(=O)CS(=O)(=O)c1c2nsnc2ccc1
InChI:   InChI=1/C13H9ClN4O3S2/c14-8-4-5-11(15-6-8)16-12(19)7-23(20,21)10-3-1-2-9-13(10)18-22-17-9/h1-6H,7H2,(H,15,16,19)

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Potential Energy
Epot(MMFF94)=55.6706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.825 g/mol  logS: -3.81916  SlogP: 2.1521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458991  Sterimol/B1: 2.11055  Sterimol/B2: 3.19518  Sterimol/B3: 4.61264
  Sterimol/B4: 5.99867  Sterimol/L: 17.8788 
 
 Surface and Volume Properties
  Accessible surface: 549.6  Positive charged surface: 287.455  Negative charged surface: 262.145  Volume: 284.25
  Hydrophobic surface: 334.75  Hydrophilic surface: 214.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.