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PUBCHEM-ZINC06091433

 MMsINC code: MMs03537439
Type: Neutral
Formula: C7H8ClN5O2S
SMILES:   Clc1sc(cn1)CN1CCN=C1N[N+](=O)[O-]
InChI:   InChI=1/C7H8ClN5O2S/c8-6-10-3-5(16-6)4-12-2-1-9-7(12)11-13(14)15/h3H,1-2,4H2,(H,9,11)

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Potential Energy
Epot(MMFF94)=9.52415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.693 g/mol  logS: -2.74106  SlogP: 1.0158  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176509  Sterimol/B1: 3.59388  Sterimol/B2: 3.74952  Sterimol/B3: 4.29826
  Sterimol/B4: 5.23538  Sterimol/L: 12.4062 
 
 Surface and Volume Properties
  Accessible surface: 425.159  Positive charged surface: 201.827  Negative charged surface: 223.332  Volume: 202.375
  Hydrophobic surface: 264.177  Hydrophilic surface: 160.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.