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ENAMINE-ZINC05101415

 MMsINC code: MMs01585421
Type: Neutral
Formula: C9H14N2OS2
SMILES:   s1cc(nc1SCC(=O)NC(C)C)C
InChI:   InChI=1/C9H14N2OS2/c1-6(2)10-8(12)5-14-9-11-7(3)4-13-9/h4,6H,5H2,1-3H3,(H,10,12)

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Potential Energy
Epot(MMFF94)=25.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.356 g/mol  logS: -3.01803  SlogP: 2.06822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307768  Sterimol/B1: 2.6525  Sterimol/B2: 2.92428  Sterimol/B3: 3.40293
  Sterimol/B4: 3.86768  Sterimol/L: 15.6894 
 
 Surface and Volume Properties
  Accessible surface: 461.672  Positive charged surface: 267.894  Negative charged surface: 193.778  Volume: 213.25
  Hydrophobic surface: 315.469  Hydrophilic surface: 146.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.