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CHEMBLOCK-ZINC04343601

 MMsINC code: MMs00548180
Type: Neutral
Formula: C9H8N2O6S
SMILES:   S(C(C(O)=O)C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:   InChI=1/C9H8N2O6S/c1-5(9(12)13)18-8-3-6(10(14)15)2-7(4-8)11(16)17/h2-5H,1H3,(H,12,13)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=66.4883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.237 g/mol  logS: -4.30979  SlogP: 2.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763803  Sterimol/B1: 2.38177  Sterimol/B2: 3.53375  Sterimol/B3: 4.33705
  Sterimol/B4: 6.14675  Sterimol/L: 12.8762 
 
 Surface and Volume Properties
  Accessible surface: 431.193  Positive charged surface: 155.186  Negative charged surface: 276.007  Volume: 208.5
  Hydrophobic surface: 146.062  Hydrophilic surface: 285.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00548181
CHEMBLOCK-ZINC04343601