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KEYORGANICS-ZINC01384232

 MMsINC code: MMs02095198
Type: Neutral
Formula: C11H15NOS
SMILES:   s1ccc(C)c1C(=O)\C=C(/N(C)C)\C
InChI:   InChI=1/C11H15NOS/c1-8-5-6-14-11(8)10(13)7-9(2)12(3)4/h5-7H,1-4H3/b9-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.313 g/mol  logS: -2.13355  SlogP: 2.70462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0957612  Sterimol/B1: 1.969  Sterimol/B2: 3.53691  Sterimol/B3: 3.57365
  Sterimol/B4: 6.19882  Sterimol/L: 11.8524 
 
 Surface and Volume Properties
  Accessible surface: 430.158  Positive charged surface: 284.147  Negative charged surface: 146.011  Volume: 216.5
  Hydrophobic surface: 423.621  Hydrophilic surface: 6.537
 
 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.