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APOLLO-ZINC00161939

 MMsINC code: MMs00046456
Type: Neutral
Formula: C9H5NO4S
SMILES:   s1c2c(cc1C(O)=O)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C9H5NO4S/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)

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Potential Energy
Epot(MMFF94)=41.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.208 g/mol  logS: -3.79786  SlogP: 2.5077  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.15034e-07  Sterimol/B1: 2.18436  Sterimol/B2: 2.18564  Sterimol/B3: 3.23342
  Sterimol/B4: 5.12514  Sterimol/L: 13.4506 
 
 Surface and Volume Properties
  Accessible surface: 384.022  Positive charged surface: 138.986  Negative charged surface: 239.499  Volume: 176.125
  Hydrophobic surface: 199.943  Hydrophilic surface: 184.079
 
 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


MMs00046457
APOLLO-ZINC00161939