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CHEMDIV-ZINC02471489

 MMsINC code: MMs00879247
Type: Neutral
Formula: C14H13NO5S
SMILES:   S(=O)(=O)(NCC=C)c1c2cc(O)c(cc2ccc1)C(O)=O
InChI:   InChI=1/C14H13NO5S/c1-2-6-15-21(19,20)13-5-3-4-9-7-11(14(17)18)12(16)8-10(9)13/h2-5,7-8,15-16H,1,6H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=33.6275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.326 g/mol  logS: -3.20442  SlogP: 1.7079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186662  Sterimol/B1: 2.17235  Sterimol/B2: 2.36923  Sterimol/B3: 6.58695
  Sterimol/B4: 7.88505  Sterimol/L: 13.3218 
 
 Surface and Volume Properties
  Accessible surface: 503.687  Positive charged surface: 263.602  Negative charged surface: 232.311  Volume: 260.25
  Hydrophobic surface: 239.751  Hydrophilic surface: 263.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00879248
CHEMDIV-ZINC02471489