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PUBCHEM-ZINC05726523

 MMsINC code: MMs03360678
Type: Neutral
Formula: C11H15NOS
SMILES:   S(Cc1ccccc1)C(\C=N\O)(C)C
InChI:   InChI=1/C11H15NOS/c1-11(2,9-12-13)14-8-10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.313 g/mol  logS: -2.85251  SlogP: 3.4248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102198  Sterimol/B1: 2.23866  Sterimol/B2: 3.18126  Sterimol/B3: 4.54059
  Sterimol/B4: 4.78798  Sterimol/L: 14.2024 
 
 Surface and Volume Properties
  Accessible surface: 440.589  Positive charged surface: 260.619  Negative charged surface: 179.97  Volume: 212.375
  Hydrophobic surface: 298.19  Hydrophilic surface: 142.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.