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AURORAFEINCHEMIE-ZINC06666586

 MMsINC code: MMs00478964
Type: Neutral
Formula: C12H11NO5S
SMILES:   S(=O)(CC(O)=O)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C12H11NO5S/c1-13-8-5-3-2-4-7(8)10(16)11(12(13)17)19(18)6-9(14)15/h2-5,16H,6H2,1H3,(H,14,15)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=60.6544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.288 g/mol  logS: -2.10532  SlogP: 0.7229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538674  Sterimol/B1: 2.07754  Sterimol/B2: 3.19378  Sterimol/B3: 3.70408
  Sterimol/B4: 7.27232  Sterimol/L: 14.5531 
 
 Surface and Volume Properties
  Accessible surface: 451.324  Positive charged surface: 276.201  Negative charged surface: 175.123  Volume: 231.125
  Hydrophobic surface: 259.544  Hydrophilic surface: 191.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00478965
AURORAFEINCHEMIE-ZINC06666586