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PUBCHEM-ZINC03709622

 MMsINC code: MMs03053509
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-/m1/s1

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Potential Energy
Epot(MMFF94)=24.1958 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: 0.130784  Sterimol/B1: 2.25178  Sterimol/B2: 2.90707  Sterimol/B3: 4.01217
  Sterimol/B4: 4.60566  Sterimol/L: 11.2854 
 
 Surface and Volume Properties
  Accessible surface: 363.431  Positive charged surface: 241.683  Negative charged surface: 121.748  Volume: 160.125
  Hydrophobic surface: 313.436  Hydrophilic surface: 49.995
 
 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


MMs03053510
PUBCHEM-ZINC03709622