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PUBCHEM-ZINC07000200

 MMsINC code: MMs03909201
Type: Neutral
Formula: C12H15NOS
SMILES:   s1cccc1C(=O)\C=C/N1CCCCC1
InChI:   InChI=1/C12H15NOS/c14-11(12-5-4-10-15-12)6-9-13-7-2-1-3-8-13/h4-6,9-10H,1-3,7-8H2/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.324 g/mol  logS: -2.42107  SlogP: 2.9304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0746143  Sterimol/B1: 2.88659  Sterimol/B2: 3.06666  Sterimol/B3: 3.7809
  Sterimol/B4: 5.04344  Sterimol/L: 13.8399 
 
 Surface and Volume Properties
  Accessible surface: 431.854  Positive charged surface: 266.514  Negative charged surface: 165.34  Volume: 218.125
  Hydrophobic surface: 406.499  Hydrophilic surface: 25.355
 
 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.