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PUBCHEM-ZINC05455833

 MMsINC code: MMs03274622
Type: Neutral
Formula: C11H17NS
SMILES:   S(C#N)C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C11H17NS/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h8-9H,4-6H2,1-3H3/t8-,9-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.33 g/mol  logS: -3.81883  SlogP: 3.41548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.521125  Sterimol/B1: 2.49711  Sterimol/B2: 2.55815  Sterimol/B3: 5.63172
  Sterimol/B4: 5.66588  Sterimol/L: 11.1279 
 
 Surface and Volume Properties
  Accessible surface: 381.345  Positive charged surface: 238.109  Negative charged surface: 143.235  Volume: 204.875
  Hydrophobic surface: 234.817  Hydrophilic surface: 146.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.