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ENAMINE-ZINC04206146

MMsINC code: MMs01534008

Type: Neutral
Formula: C10H15NS
SMILES:   S(Cc1ccc(cc1)C)CCN
InChI:   InChI=1/C10H15NS/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2-5H,6-8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.303 g/mol  logS: -2.5156  SlogP: 2.45332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520479  Sterimol/B1: 2.36004  Sterimol/B2: 3.60751  Sterimol/B3: 3.64132
  Sterimol/B4: 3.74605  Sterimol/L: 14.8006 
 
 Surface and Volume Properties
  Accessible surface: 429.339  Positive charged surface: 291.429  Negative charged surface: 137.911  Volume: 195.75
  Hydrophobic surface: 326.533  Hydrophilic surface: 102.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs01534009
ENAMINE-ZINC04206146