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CHEMBRIDGE-ZINC00528766

 MMsINC code: MMs00631188
Type: Neutral
Formula: C12H14N2S
SMILES:   s1c(cnc1NCCc1ccccc1)C
InChI:   InChI=1/C12H14N2S/c1-10-9-14-12(15-10)13-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=29.0628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -2.79547  SlogP: 3.10609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656439  Sterimol/B1: 3.29937  Sterimol/B2: 3.61739  Sterimol/B3: 3.62161
  Sterimol/B4: 3.93691  Sterimol/L: 15.4622 
 
 Surface and Volume Properties
  Accessible surface: 461.899  Positive charged surface: 287.844  Negative charged surface: 174.055  Volume: 221.125
  Hydrophobic surface: 419.94  Hydrophilic surface: 41.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.