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CHEMBLOCK-ZINC00058542

 MMsINC code: MMs00491142
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)=47.0549 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: 0.0392596  Sterimol/B1: 2.86428  Sterimol/B2: 3.40919  Sterimol/B3: 3.91653
  Sterimol/B4: 4.19575  Sterimol/L: 14.1991 
 
 Surface and Volume Properties
  Accessible surface: 444.17  Positive charged surface: 262.676  Negative charged surface: 181.494  Volume: 220
  Hydrophobic surface: 390.909  Hydrophilic surface: 53.261
 
 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.