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ENAMINE-ZINC03534505

 MMsINC code: MMs01495560
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-/m0/s1

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Potential Energy
Epot(MMFF94)=53.1944 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: 0.0328297  Sterimol/B1: 2.80527  Sterimol/B2: 3.44432  Sterimol/B3: 4.0508
  Sterimol/B4: 5.27921  Sterimol/L: 15.389 
 
 Surface and Volume Properties
  Accessible surface: 504.131  Positive charged surface: 287.967  Negative charged surface: 216.164  Volume: 243.75
  Hydrophobic surface: 264.885  Hydrophilic surface: 239.246
 
 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


MMs01495561
ENAMINE-ZINC03534505