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APOLLO-ZINC03885128

 MMsINC code: MMs00056545
Type: Neutral
Formula: C6H7N3O4S
SMILES:   S(=O)(=O)(N)c1cc([N+](=O)[O-])c(N)cc1
InChI:   InChI=1/C6H7N3O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,7H2,(H2,8,12,13)

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Potential Energy
Epot(MMFF94)=33.3091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.205 g/mol  logS: -2.1226  SlogP: -0.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716571  Sterimol/B1: 2.71126  Sterimol/B2: 2.83795  Sterimol/B3: 3.20947
  Sterimol/B4: 6.14663  Sterimol/L: 10.7452 
 
 Surface and Volume Properties
  Accessible surface: 362.348  Positive charged surface: 160.199  Negative charged surface: 202.149  Volume: 159.5
  Hydrophobic surface: 103.896  Hydrophilic surface: 258.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00056546
APOLLO-ZINC03885128