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PUBCHEM-ZINC03956273

 MMsINC code: MMs03085744
Type: Neutral
Formula: C12H19N3S
SMILES:   s1ccnc1CN1CC2(CCCNC2)CC1
InChI:   InChI=1/C12H19N3S/c1-2-12(9-13-4-1)3-6-15(10-12)8-11-14-5-7-16-11/h5,7,13H,1-4,6,8-10H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=44.2056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.371 g/mol  logS: -0.5786  SlogP: 1.985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116503  Sterimol/B1: 3.38264  Sterimol/B2: 3.47833  Sterimol/B3: 3.81824
  Sterimol/B4: 4.40415  Sterimol/L: 14.2134 
 
 Surface and Volume Properties
  Accessible surface: 456.11  Positive charged surface: 345.455  Negative charged surface: 110.655  Volume: 238.75
  Hydrophobic surface: 410.516  Hydrophilic surface: 45.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03085745
PUBCHEM-ZINC03956273