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ENAMINE-ZINC00155623

 MMsINC code: MMs01225810
Type: Neutral
Formula: C13H13NO4S
SMILES:   S(=O)(=O)(N(CC(O)=O)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H13NO4S/c1-14(9-13(15)16)19(17,18)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=42.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.316 g/mol  logS: -3.17216  SlogP: 1.5449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612202  Sterimol/B1: 2.22883  Sterimol/B2: 2.61599  Sterimol/B3: 4.4336
  Sterimol/B4: 6.3367  Sterimol/L: 15.0225 
 
 Surface and Volume Properties
  Accessible surface: 472.486  Positive charged surface: 254.436  Negative charged surface: 207.094  Volume: 245.125
  Hydrophobic surface: 325.799  Hydrophilic surface: 146.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01225811
ENAMINE-ZINC00155623