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ASINEX-ZINC00244184

 MMsINC code: MMs00098064
Type: Neutral
Formula: C10H17NS
SMILES:   SC12CC3CC(C1)CC(C2)C3N
InChI:   InChI=1/C10H17NS/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,12H,1-5,11H2/t6-,7-,8+,9-,10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.319 g/mol  logS: -1.95472  SlogP: 1.8222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.542254  Sterimol/B1: 2.35436  Sterimol/B2: 3.44087  Sterimol/B3: 4.29522
  Sterimol/B4: 5.46447  Sterimol/L: 10.1968 
 
 Surface and Volume Properties
  Accessible surface: 350.952  Positive charged surface: 253.48  Negative charged surface: 97.4728  Volume: 182.875
  Hydrophobic surface: 255.16  Hydrophilic surface: 95.792
 
 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


MMs00098065
ASINEX-ZINC00244184