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PUBCHEM-ZINC03709623

 MMsINC code: MMs03053511
Type: Neutral
Formula: C7H12N2S
SMILES:   s1cc(nc1C(NC)C)C
InChI:   InChI=1/C7H12N2S/c1-5-4-10-7(9-5)6(2)8-3/h4,6,8H,1-3H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=23.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.253 g/mol  logS: -0.46743  SlogP: 1.82742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125899  Sterimol/B1: 2.42652  Sterimol/B2: 2.94227  Sterimol/B3: 4.07264
  Sterimol/B4: 4.83313  Sterimol/L: 11.3885 
 
 Surface and Volume Properties
  Accessible surface: 366.272  Positive charged surface: 245.726  Negative charged surface: 120.546  Volume: 158.125
  Hydrophobic surface: 314.335  Hydrophilic surface: 51.937
 
 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


MMs03053512
PUBCHEM-ZINC03709623