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OTAVA-ZINC01930795

 MMsINC code: MMs02568698
Type: Neutral
Formula: C14H20N2O3S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CNCC=C
InChI:   InChI=1/C14H20N2O3S/c1-5-7-15-8-11(17)16-13-12(14(18)19-6-2)9(3)10(4)20-13/h5,15H,1,6-8H2,2-4H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=70.1597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.391 g/mol  logS: -2.99795  SlogP: 2.25574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040714  Sterimol/B1: 2.18433  Sterimol/B2: 2.47662  Sterimol/B3: 4.61129
  Sterimol/B4: 10.3538  Sterimol/L: 16.1508 
 
 Surface and Volume Properties
  Accessible surface: 584.939  Positive charged surface: 368.273  Negative charged surface: 216.666  Volume: 287.75
  Hydrophobic surface: 415.933  Hydrophilic surface: 169.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02568699
OTAVA-ZINC01930795