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PUBCHEM-ZINC03635651

MMsINC code: MMs03029645

Type: Neutral
Formula: C10H11NS
SMILES:   S1CCN=C1c1ccc(cc1)C
InChI:   InChI=1/C10H11NS/c1-8-2-4-9(5-3-8)10-11-6-7-12-10/h2-5H,6-7H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -3.45516  SlogP: 2.48842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204002  Sterimol/B1: 2.38464  Sterimol/B2: 2.51216  Sterimol/B3: 3.58486
  Sterimol/B4: 3.76779  Sterimol/L: 12.3698 
 
 Surface and Volume Properties
  Accessible surface: 381.891  Positive charged surface: 239.802  Negative charged surface: 142.089  Volume: 179.375
  Hydrophobic surface: 326.286  Hydrophilic surface: 55.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.