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ENAMINE-ZINC04205976

 MMsINC code: MMs01533896
Type: Neutral
Formula: C10H11NO4S
SMILES:   S(=O)(=O)(NC1CC1)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C10H11NO4S/c12-10(13)7-2-1-3-9(6-7)16(14,15)11-8-4-5-8/h1-3,6,8,11H,4-5H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=19.2811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -1.74464  SlogP: 0.8255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164203  Sterimol/B1: 2.55722  Sterimol/B2: 4.09006  Sterimol/B3: 4.13121
  Sterimol/B4: 5.9874  Sterimol/L: 13.0116 
 
 Surface and Volume Properties
  Accessible surface: 430.749  Positive charged surface: 222.454  Negative charged surface: 208.295  Volume: 205.125
  Hydrophobic surface: 210.417  Hydrophilic surface: 220.332
 
 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


MMs01533897
ENAMINE-ZINC04205976