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APOLLO-ZINC01634787

 MMsINC code: MMs00049644
Type: Neutral
Formula: C8H16N2O2S
SMILES:   S=C(N)CCNC(OC(C)(C)C)=O
InChI:   InChI=1/C8H16N2O2S/c1-8(2,3)12-7(11)10-5-4-6(9)13/h4-5H2,1-3H3,(H2,9,13)(H,10,11)

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Potential Energy
Epot(MMFF94)=25.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.294 g/mol  logS: -2.03543  SlogP: 1.1873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676151  Sterimol/B1: 2.37474  Sterimol/B2: 3.54383  Sterimol/B3: 4.03898
  Sterimol/B4: 4.8745  Sterimol/L: 14.1634 
 
 Surface and Volume Properties
  Accessible surface: 429.854  Positive charged surface: 279.734  Negative charged surface: 150.12  Volume: 197.625
  Hydrophobic surface: 196.799  Hydrophilic surface: 233.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.