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ENAMINE-ZINC03394183

 MMsINC code: MMs01415636
Type: Neutral
Formula: C10H11NO4S
SMILES:   S(=O)(=O)(NCC=C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C10H11NO4S/c1-2-7-11-16(14,15)9-5-3-8(4-6-9)10(12)13/h2-6,11H,1,7H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=5.06365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -1.68849  SlogP: 0.8491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124254  Sterimol/B1: 2.097  Sterimol/B2: 2.60553  Sterimol/B3: 4.64162
  Sterimol/B4: 6.91912  Sterimol/L: 13.1414 
 
 Surface and Volume Properties
  Accessible surface: 437.582  Positive charged surface: 222.234  Negative charged surface: 215.347  Volume: 207.75
  Hydrophobic surface: 200.174  Hydrophilic surface: 237.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01415637
ENAMINE-ZINC03394183