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KEYORGANICS-ZINC01391812

 MMsINC code: MMs02100213
Type: Neutral
Formula: C11H12N2OS
SMILES:   s1c(ccc1/C(=C\N(C)C)/C#N)C(=O)C
InChI:   InChI=1/C11H12N2OS/c1-8(14)10-4-5-11(15-10)9(6-12)7-13(2)3/h4-5,7H,1-3H3/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -2.18772  SlogP: 2.37678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786917  Sterimol/B1: 2.29367  Sterimol/B2: 2.68353  Sterimol/B3: 3.71385
  Sterimol/B4: 5.8283  Sterimol/L: 13.2343 
 
 Surface and Volume Properties
  Accessible surface: 438.758  Positive charged surface: 261.767  Negative charged surface: 176.991  Volume: 213
  Hydrophobic surface: 345.181  Hydrophilic surface: 93.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.