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PUBCHEM-ZINC06523380

 MMsINC code: MMs03781505
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S(=O)(CCCOCN1C=C(C)C(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C15H18N2O4S/c1-12-10-17(15(19)16-14(12)18)11-21-8-5-9-22(20)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,16,18,19)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=19.5702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -2.45843  SlogP: 1.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741281  Sterimol/B1: 2.03911  Sterimol/B2: 2.56452  Sterimol/B3: 4.57335
  Sterimol/B4: 7.1793  Sterimol/L: 15.8143 
 
 Surface and Volume Properties
  Accessible surface: 579.704  Positive charged surface: 363.523  Negative charged surface: 216.181  Volume: 294.25
  Hydrophobic surface: 401.143  Hydrophilic surface: 178.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.