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NCID-ZINC01564480

 MMsINC code: MMs02226136
Type: Neutral
Formula: C12H19NOS
SMILES:   s1cccc1C(=O)C(NCCCC)(C)C
InChI:   InChI=1/C12H19NOS/c1-4-5-8-13-12(2,3)11(14)10-7-6-9-15-10/h6-7,9,13H,4-5,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.356 g/mol  logS: -2.96202  SlogP: 3.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971123  Sterimol/B1: 3.15804  Sterimol/B2: 3.78032  Sterimol/B3: 3.86165
  Sterimol/B4: 6.33022  Sterimol/L: 13.7389 
 
 Surface and Volume Properties
  Accessible surface: 457.159  Positive charged surface: 282.102  Negative charged surface: 175.057  Volume: 235.375
  Hydrophobic surface: 364.723  Hydrophilic surface: 92.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02226137
NCID-ZINC01564480