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NCID-ZINC01713587

 MMsINC code: MMs02340019
Type: Neutral
Formula: C9H6ClN7S2
SMILES:   Clc1nc(nc(n1)Nc1sccn1)Nc1sccn1
InChI:   InChI=1/C9H6ClN7S2/c10-5-13-6(16-8-11-1-3-18-8)15-7(14-5)17-9-12-2-4-19-9/h1-4H,(H2,11,12,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-35.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.781 g/mol  logS: -5.17309  SlogP: 2.9252  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.00949e-07  Sterimol/B1: 2.1841  Sterimol/B2: 2.19235  Sterimol/B3: 4.10312
  Sterimol/B4: 4.69898  Sterimol/L: 16.6921 
 
 Surface and Volume Properties
  Accessible surface: 489.361  Positive charged surface: 255.156  Negative charged surface: 234.205  Volume: 241.75
  Hydrophobic surface: 338.409  Hydrophilic surface: 150.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.