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ENAMINE-ZINC05062482

 MMsINC code: MMs01581114
Type: Neutral
Formula: C16H18N2O5S
SMILES:   S(=O)(=O)(NNC(=O)\C=C\c1oc(cc1)C)c1ccc(OCC)cc1
InChI:   InChI=1/C16H18N2O5S/c1-3-22-13-6-9-15(10-7-13)24(20,21)18-17-16(19)11-8-14-5-4-12(2)23-14/h4-11,18H,3H2,1-2H3,(H,17,19)/b11-8+

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Potential Energy
Epot(MMFF94)=77.5985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.395 g/mol  logS: -4.50626  SlogP: 2.00962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027762  Sterimol/B1: 2.40657  Sterimol/B2: 2.90102  Sterimol/B3: 3.95717
  Sterimol/B4: 9.83429  Sterimol/L: 17.5272 
 
 Surface and Volume Properties
  Accessible surface: 631.065  Positive charged surface: 348.278  Negative charged surface: 282.787  Volume: 312.25
  Hydrophobic surface: 462.073  Hydrophilic surface: 168.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.