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OTAVA-ZINC01942625

 MMsINC code: MMs02571874
Type: Neutral
Formula: C17H22N2O5S
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC(=O)CN(CC=C)CC=C
InChI:   InChI=1/C17H22N2O5S/c1-6-8-19(9-7-2)10-12(20)18-15-13(16(21)23-4)11(3)14(25-15)17(22)24-5/h6-7H,1-2,8-10H2,3-5H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=117.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.438 g/mol  logS: -3.51918  SlogP: 2.24222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411441  Sterimol/B1: 3.23678  Sterimol/B2: 3.79493  Sterimol/B3: 6.04233
  Sterimol/B4: 7.62146  Sterimol/L: 16.3251 
 
 Surface and Volume Properties
  Accessible surface: 644.712  Positive charged surface: 449.148  Negative charged surface: 195.564  Volume: 340.625
  Hydrophobic surface: 471.198  Hydrophilic surface: 173.514
 
 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


MMs02571875
OTAVA-ZINC01942625