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NCID-ZINC01655451

 MMsINC code: MMs02294041
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC)=O)CCCC
InChI:   InChI=1/C13H19NO4S/c1-3-5-10-19(16,17)14-12-8-6-11(7-9-12)13(15)18-4-2/h6-9,14H,3-5,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=25.2259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.976  SlogP: 2.4051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779154  Sterimol/B1: 2.34958  Sterimol/B2: 3.54163  Sterimol/B3: 4.46414
  Sterimol/B4: 6.93397  Sterimol/L: 17.0383 
 
 Surface and Volume Properties
  Accessible surface: 541.032  Positive charged surface: 348.242  Negative charged surface: 192.789  Volume: 267.75
  Hydrophobic surface: 373.891  Hydrophilic surface: 167.141
 
 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.