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NCID-ZINC01603709

 MMsINC code: MMs02256347
Type: Neutral
Formula: C14H17NO5S
SMILES:   S(=O)(=O)(N(CCO)CCO)c1c2c(cccc2)c(O)cc1
InChI:   InChI=1/C14H17NO5S/c16-9-7-15(8-10-17)21(19,20)14-6-5-13(18)11-3-1-2-4-12(11)14/h1-6,16-18H,7-10H2

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Potential Energy
Epot(MMFF94)=65.6772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.358 g/mol  logS: -2.40929  SlogP: 0.5207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139109  Sterimol/B1: 3.43256  Sterimol/B2: 4.01726  Sterimol/B3: 4.14472
  Sterimol/B4: 5.90579  Sterimol/L: 14.0376 
 
 Surface and Volume Properties
  Accessible surface: 494.604  Positive charged surface: 322.245  Negative charged surface: 161.359  Volume: 272.125
  Hydrophobic surface: 326.802  Hydrophilic surface: 167.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.