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ENAMINE-ZINC03407713

 MMsINC code: MMs01423805
Type: Neutral
Formula: C12H13NO5S
SMILES:   S(C(CC(O)=O)C(O)=O)CC(=O)Nc1ccccc1
InChI:   InChI=1/C12H13NO5S/c14-10(13-8-4-2-1-3-5-8)7-19-9(12(17)18)6-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=53.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.304 g/mol  logS: -2.45245  SlogP: 1.2862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781457  Sterimol/B1: 3.39147  Sterimol/B2: 4.17523  Sterimol/B3: 4.24386
  Sterimol/B4: 5.12791  Sterimol/L: 15.4609 
 
 Surface and Volume Properties
  Accessible surface: 503.954  Positive charged surface: 288.1  Negative charged surface: 215.854  Volume: 244
  Hydrophobic surface: 264.98  Hydrophilic surface: 238.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01423806
ENAMINE-ZINC03407713