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PUBCHEM-ZINC01851684

 MMsINC code: MMs02825939
Type: Neutral
Formula: C14H19NOS
SMILES:   S=C(OCCN1CCCCC1)c1ccccc1
InChI:   InChI=1/C14H19NOS/c17-14(13-7-3-1-4-8-13)16-12-11-15-9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.378 g/mol  logS: -3.67193  SlogP: 2.8646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146473  Sterimol/B1: 2.41262  Sterimol/B2: 3.65794  Sterimol/B3: 4.17985
  Sterimol/B4: 6.56421  Sterimol/L: 13.8584 
 
 Surface and Volume Properties
  Accessible surface: 507.214  Positive charged surface: 336.017  Negative charged surface: 171.197  Volume: 256.25
  Hydrophobic surface: 444.439  Hydrophilic surface: 62.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02825940
PUBCHEM-ZINC01851684