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KEYORGANICS-ZINC04024702

 MMsINC code: MMs02116940
Type: Neutral
Formula: C15H18N2OS
SMILES:   S(Cc1ccccc1)C=1NC(=O)C=C(N=1)C(C)(C)C
InChI:   InChI=1/C15H18N2OS/c1-15(2,3)12-9-13(18)17-14(16-12)19-10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -4.39381  SlogP: 3.602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938346  Sterimol/B1: 3.38657  Sterimol/B2: 3.62299  Sterimol/B3: 3.62532
  Sterimol/B4: 6.36653  Sterimol/L: 15.0117 
 
 Surface and Volume Properties
  Accessible surface: 516.165  Positive charged surface: 291.629  Negative charged surface: 224.536  Volume: 271.625
  Hydrophobic surface: 339.6  Hydrophilic surface: 176.565
 
 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.