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ENAMINE-ZINC04836068

 MMsINC code: MMs01555788
Type: Neutral
Formula: C17H16N2O4S
SMILES:   S(C(C(=O)c1ccc(OCC)cc1)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C17H16N2O4S/c1-3-21-13-8-6-12(7-9-13)15(20)11(2)24-17-19-18-16(23-17)14-5-4-10-22-14/h4-11H,3H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=73.6808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.391 g/mol  logS: -7.34655  SlogP: 4.0918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223802  Sterimol/B1: 2.56127  Sterimol/B2: 2.67571  Sterimol/B3: 3.80284
  Sterimol/B4: 7.2385  Sterimol/L: 20.3848 
 
 Surface and Volume Properties
  Accessible surface: 609.012  Positive charged surface: 316.071  Negative charged surface: 292.941  Volume: 312.125
  Hydrophobic surface: 415.467  Hydrophilic surface: 193.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.