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IFLAB-ZINC05154811

 MMsINC code: MMs02076567
Type: Neutral
Formula: C15H18N2OS
SMILES:   S(CCC(C)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C15H18N2OS/c1-11(2)8-9-19-15-16-13(10-14(18)17-15)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -5.34056  SlogP: 3.2926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315349  Sterimol/B1: 2.40304  Sterimol/B2: 3.80082  Sterimol/B3: 4.92361
  Sterimol/B4: 6.63619  Sterimol/L: 14.499 
 
 Surface and Volume Properties
  Accessible surface: 519.443  Positive charged surface: 298.044  Negative charged surface: 221.399  Volume: 270.875
  Hydrophobic surface: 356.427  Hydrophilic surface: 163.016
 
 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.