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ENAMINE-ZINC03323127

 MMsINC code: MMs01371347
Type: Neutral
Formula: C17H17NO4S
SMILES:   S\1\C(=C\c2cc3OCOc3cc2)\C(=O)N/C/1=C\C(=O)C(C)(C)C
InChI:   InChI=1/C17H17NO4S/c1-17(2,3)14(19)8-15-18-16(20)13(23-15)7-10-4-5-11-12(6-10)22-9-21-11/h4-8H,9H2,1-3H3,(H,18,20)/b13-7-,15-8+

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Potential Energy
Epot(MMFF94)=90.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.392 g/mol  logS: -4.17384  SlogP: 3.0758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0281963  Sterimol/B1: 3.40555  Sterimol/B2: 3.79842  Sterimol/B3: 4.43344
  Sterimol/B4: 4.94163  Sterimol/L: 18.368 
 
 Surface and Volume Properties
  Accessible surface: 565.089  Positive charged surface: 340.672  Negative charged surface: 224.417  Volume: 300.375
  Hydrophobic surface: 340.543  Hydrophilic surface: 224.546
 
 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


MMs01371348
ENAMINE-ZINC03323127