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NCID-ZINC01661509

 MMsINC code: MMs02298595
Type: Neutral
Formula: C12H15NOS
SMILES:   S(C#N)c1cc(C(C)(C)C)c(O)c(c1)C
InChI:   InChI=1/C12H15NOS/c1-8-5-9(15-7-13)6-10(11(8)14)12(2,3)4/h5-6,14H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.324 g/mol  logS: -4.34426  SlogP: 3.5713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118807  Sterimol/B1: 2.23209  Sterimol/B2: 3.56108  Sterimol/B3: 3.68518
  Sterimol/B4: 7.41317  Sterimol/L: 12.2622 
 
 Surface and Volume Properties
  Accessible surface: 430.261  Positive charged surface: 237  Negative charged surface: 193.261  Volume: 223.75
  Hydrophobic surface: 278.739  Hydrophilic surface: 151.522
 
 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.