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PUBCHEM-ZINC05885022

 MMsINC code: MMs03428433
Type: Neutral
Formula: C19H20N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C=C(N=1)Cc1cc2c(cc1)cccc2
InChI:   InChI=1/C19H20N2OS/c1-3-13(2)23-19-20-17(12-18(22)21-19)11-14-8-9-15-6-4-5-7-16(15)10-14/h4-10,12-13H,3,11H2,1-2H3,(H,20,21,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=38.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -6.57668  SlogP: 4.28367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118047  Sterimol/B1: 2.34244  Sterimol/B2: 2.44785  Sterimol/B3: 5.26997
  Sterimol/B4: 8.64317  Sterimol/L: 15.2369 
 
 Surface and Volume Properties
  Accessible surface: 575.822  Positive charged surface: 335.526  Negative charged surface: 230.854  Volume: 319.125
  Hydrophobic surface: 425.515  Hydrophilic surface: 150.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.