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MAYBRIDGE-ZINC04277473

 MMsINC code: MMs02162871
Type: Neutral
Formula: C9H9NO4S
SMILES:   S(C)c1ccc([N+](=O)[O-])cc1C(OC)=O
InChI:   InChI=1/C9H9NO4S/c1-14-9(11)7-5-6(10(12)13)3-4-8(7)15-2/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -3.57824  SlogP: 2.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204525  Sterimol/B1: 2.37639  Sterimol/B2: 2.37857  Sterimol/B3: 4.70874
  Sterimol/B4: 6.69654  Sterimol/L: 10.9009 
 
 Surface and Volume Properties
  Accessible surface: 407.38  Positive charged surface: 212.418  Negative charged surface: 194.962  Volume: 189.25
  Hydrophobic surface: 261.123  Hydrophilic surface: 146.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.