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ENAMINE-ZINC01604830

 MMsINC code: MMs01242943
Type: Neutral
Formula: C9H9NO4S
SMILES:   S(C(C(O)=O)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9NO4S/c1-6(9(11)12)15-8-4-2-7(3-5-8)10(13)14/h2-6H,1H3,(H,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=54.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -3.51956  SlogP: 2.16  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686614  Sterimol/B1: 2.30597  Sterimol/B2: 3.55095  Sterimol/B3: 4.17871
  Sterimol/B4: 4.6273  Sterimol/L: 12.9235 
 
 Surface and Volume Properties
  Accessible surface: 406.443  Positive charged surface: 175.87  Negative charged surface: 230.573  Volume: 189.625
  Hydrophobic surface: 192.195  Hydrophilic surface: 214.248
 
 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


MMs01242944
ENAMINE-ZINC01604830