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PUBCHEM-ZINC05434561

 MMsINC code: MMs03269064
Type: Neutral
Formula: C13H18N2S
SMILES:   S\C(=N\c1ccccc1)\N1CC1C(C)(C)C
InChI:   InChI=1/C13H18N2S/c1-13(2,3)11-9-15(11)12(16)14-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,16)/t11-,15?/m1/s1

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Potential Energy
Epot(MMFF94)=94.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.367 g/mol  logS: -3.70153  SlogP: 3.3342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10854  Sterimol/B1: 3.30973  Sterimol/B2: 3.94772  Sterimol/B3: 4.03994
  Sterimol/B4: 4.07264  Sterimol/L: 14.2938 
 
 Surface and Volume Properties
  Accessible surface: 467.265  Positive charged surface: 277.336  Negative charged surface: 189.929  Volume: 245.5
  Hydrophobic surface: 367.502  Hydrophilic surface: 99.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.