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CHEMDIV-ZINC00189912

 MMsINC code: MMs00837224
Type: Neutral
Formula: C14H20N2S
SMILES:   s1cc(nc1N)C12CC3CC(C1)CCC(C2)C3
InChI:   InChI=1/C14H20N2S/c15-13-16-12(8-17-13)14-5-9-1-2-10(6-14)4-11(3-9)7-14/h8-11H,1-7H2,(H2,15,16)/t9-,10+,11-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.394 g/mol  logS: -4.79625  SlogP: 3.5832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223185  Sterimol/B1: 2.33942  Sterimol/B2: 3.68404  Sterimol/B3: 4.26699
  Sterimol/B4: 6.12992  Sterimol/L: 12.545 
 
 Surface and Volume Properties
  Accessible surface: 431.478  Positive charged surface: 312.58  Negative charged surface: 118.898  Volume: 239.75
  Hydrophobic surface: 345.733  Hydrophilic surface: 85.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.