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IFLAB-ZINC04275218

 MMsINC code: MMs02033943
Type: Neutral
Formula: C21H17N3O2S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H17N3O2S/c1-13(25)24-9-8-17-18(11-22)21(27-19(17)12-24)23-20(26)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10H,8-9,12H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=90.6033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -5.93298  SlogP: 4.19625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150945  Sterimol/B1: 2.11144  Sterimol/B2: 2.16636  Sterimol/B3: 4.25838
  Sterimol/B4: 8.10245  Sterimol/L: 19.6517 
 
 Surface and Volume Properties
  Accessible surface: 619.701  Positive charged surface: 338.45  Negative charged surface: 270.831  Volume: 346.875
  Hydrophobic surface: 482.204  Hydrophilic surface: 137.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.