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PUBCHEM-ZINC03709626

 MMsINC code: MMs03053513
Type: Neutral
Formula: C10H18N2S
SMILES:   s1cc(nc1C(NC)C)C(C)(C)C
InChI:   InChI=1/C10H18N2S/c1-7(11-5)9-12-8(6-13-9)10(2,3)4/h6-7,11H,1-5H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=39.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.334 g/mol  logS: -1.07274  SlogP: 2.8165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138377  Sterimol/B1: 2.07996  Sterimol/B2: 3.14435  Sterimol/B3: 4.53143
  Sterimol/B4: 5.39686  Sterimol/L: 12.6553 
 
 Surface and Volume Properties
  Accessible surface: 432.795  Positive charged surface: 301.746  Negative charged surface: 131.049  Volume: 209.375
  Hydrophobic surface: 339.626  Hydrophilic surface: 93.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03053514
PUBCHEM-ZINC03709626