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NCID-ZINC01558190

 MMsINC code: MMs02221228
Type: Neutral
Formula: C11H15NOS
SMILES:   S=C(OCCCC)Nc1ccccc1
InChI:   InChI=1/C11H15NOS/c1-2-3-9-13-11(14)12-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.313 g/mol  logS: -3.94295  SlogP: 3.2001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246406  Sterimol/B1: 2.76842  Sterimol/B2: 2.97613  Sterimol/B3: 3.6714
  Sterimol/B4: 4.03391  Sterimol/L: 15.8825 
 
 Surface and Volume Properties
  Accessible surface: 452.152  Positive charged surface: 283.414  Negative charged surface: 168.738  Volume: 213.625
  Hydrophobic surface: 344.602  Hydrophilic surface: 107.55
 
 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: no related molecules available.