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OTAVA-ZINC05413262

 MMsINC code: MMs02596768
Type: Neutral
Formula: C19H26N2O5S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)CN(CC=C)CC=C
InChI:   InChI=1/C19H26N2O5S/c1-6-10-21(11-7-2)12-14(22)20-17-15(18(23)25-8-3)13(5)16(27-17)19(24)26-9-4/h6-7H,1-2,8-12H2,3-5H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=96.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.492 g/mol  logS: -4.1736  SlogP: 3.02242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698155  Sterimol/B1: 2.52478  Sterimol/B2: 3.25331  Sterimol/B3: 4.70141
  Sterimol/B4: 13.1356  Sterimol/L: 15.1385 
 
 Surface and Volume Properties
  Accessible surface: 723.896  Positive charged surface: 472.97  Negative charged surface: 250.926  Volume: 380.5
  Hydrophobic surface: 495.36  Hydrophilic surface: 228.536
 
 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


MMs02596769
OTAVA-ZINC05413262