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APOLLO-ZINC00162349

 MMsINC code: MMs00046627
Type: Neutral
Formula: C12H17NS
SMILES:   S=C=NC12CC3(CC(C1)CC(C3)C2)C
InChI:   InChI=1/C12H17NS/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)13-8-14/h9-10H,2-7H2,1H3/t9-,10+,11-,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.341 g/mol  logS: -4.08631  SlogP: 3.4481  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.416625  Sterimol/B1: 2.68892  Sterimol/B2: 3.62402  Sterimol/B3: 3.6247
  Sterimol/B4: 5.31827  Sterimol/L: 12.1769 
 
 Surface and Volume Properties
  Accessible surface: 390.856  Positive charged surface: 253.249  Negative charged surface: 137.607  Volume: 210
  Hydrophobic surface: 265.785  Hydrophilic surface: 125.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.