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PUBCHEM-ZINC02380996

 MMsINC code: MMs02886060
Type: Neutral
Formula: C13H13NO4S
SMILES:   S(=O)(=O)(NCC(OC)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H13NO4S/c1-18-13(15)9-14-19(16,17)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,14H,9H2,1H3

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Potential Energy
Epot(MMFF94)=34.5318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.316 g/mol  logS: -3.50891  SlogP: 1.2911  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0973577  Sterimol/B1: 2.5803  Sterimol/B2: 2.82726  Sterimol/B3: 5.12377
  Sterimol/B4: 6.90718  Sterimol/L: 14.8119 
 
 Surface and Volume Properties
  Accessible surface: 495.4  Positive charged surface: 278.518  Negative charged surface: 205.764  Volume: 244.625
  Hydrophobic surface: 362.985  Hydrophilic surface: 132.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.