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CHEMBRIDGE-ZINC00431634

 MMsINC code: MMs00612689
Type: Neutral
Formula: C8H5ClN4O2S
SMILES:   Clc1cc(ccc1[N+](=O)[O-])-c1sc(nn1)N
InChI:   InChI=1/C8H5ClN4O2S/c9-5-3-4(1-2-6(5)13(14)15)7-11-12-8(10)16-7/h1-3H,(H2,10,12)

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Potential Energy
Epot(MMFF94)=58.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.673 g/mol  logS: -5.25415  SlogP: 2.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.30828e-07  Sterimol/B1: 2.18039  Sterimol/B2: 2.18961  Sterimol/B3: 2.45035
  Sterimol/B4: 6.06938  Sterimol/L: 13.9813 
 
 Surface and Volume Properties
  Accessible surface: 405.577  Positive charged surface: 147.424  Negative charged surface: 258.153  Volume: 192.875
  Hydrophobic surface: 204.104  Hydrophilic surface: 201.473
 
 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.