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IFLAB-ZINC00570352

 MMsINC code: MMs01979247
Type: Neutral
Formula: C21H18N2OS
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1cc2c(cc1)cccc2)C
InChI:   InChI=1/C21H18N2OS/c1-13-6-9-17-18(12-22)21(25-19(17)10-13)23-20(24)16-8-7-14-4-2-3-5-15(14)11-16/h2-5,7-8,11,13H,6,9-10H2,1H3,(H,23,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=85.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.454 g/mol  logS: -7.15272  SlogP: 5.15002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00839386  Sterimol/B1: 2.80061  Sterimol/B2: 2.94023  Sterimol/B3: 3.10178
  Sterimol/B4: 7.17756  Sterimol/L: 19.6195 
 
 Surface and Volume Properties
  Accessible surface: 604.614  Positive charged surface: 342.366  Negative charged surface: 251.435  Volume: 334.125
  Hydrophobic surface: 483.977  Hydrophilic surface: 120.637
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.