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APOLLO-ZINC00162348

 MMsINC code: MMs00046626
Type: Neutral
Formula: C13H19NS
SMILES:   S=C=NC12CC3(CC(C1)(CC(C3)C2)C)C
InChI:   InChI=1/C13H19NS/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)14-9-15/h10H,3-8H2,1-2H3/t10-,11+,12-,13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.368 g/mol  logS: -4.60153  SlogP: 3.8382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.472607  Sterimol/B1: 2.15658  Sterimol/B2: 3.09323  Sterimol/B3: 4.72188
  Sterimol/B4: 6.94116  Sterimol/L: 12.0046 
 
 Surface and Volume Properties
  Accessible surface: 412.105  Positive charged surface: 262.253  Negative charged surface: 149.852  Volume: 224.875
  Hydrophobic surface: 268.857  Hydrophilic surface: 143.248
 
 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.