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ENAMINE-ZINC02626327

 MMsINC code: MMs01259032
Type: Tautomer
Formula: C11H17NS
SMILES:   S(CCCN)c1ccc(cc1C)C
InChI:   InChI=1/C11H17NS/c1-9-4-5-11(10(2)8-9)13-7-3-6-12/h4-5,8H,3,6-7,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.33 g/mol  logS: -2.9338  SlogP: 2.74434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227515  Sterimol/B1: 2.51696  Sterimol/B2: 2.571  Sterimol/B3: 2.60972
  Sterimol/B4: 6.19596  Sterimol/L: 14.5629 
 
 Surface and Volume Properties
  Accessible surface: 441.023  Positive charged surface: 300.307  Negative charged surface: 140.716  Volume: 211.125
  Hydrophobic surface: 349.105  Hydrophilic surface: 91.918
 
 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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Parent related molecule:


MMs01259031
ENAMINE-ZINC02626327