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ENAMINE-ZINC03878911

 MMsINC code: MMs01526632
Type: Neutral
Formula: C14H20N2S
SMILES:   s1cc(nc1N)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C14H20N2S/c15-13-16-12(8-17-13)7-14-4-9-1-10(5-14)3-11(2-9)6-14/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)=43.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.394 g/mol  logS: -5.42315  SlogP: 3.48417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231608  Sterimol/B1: 2.51044  Sterimol/B2: 3.66565  Sterimol/B3: 4.10958
  Sterimol/B4: 5.85159  Sterimol/L: 11.7455 
 
 Surface and Volume Properties
  Accessible surface: 438.695  Positive charged surface: 319.544  Negative charged surface: 119.15  Volume: 242.375
  Hydrophobic surface: 358.775  Hydrophilic surface: 79.92
 
 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.