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IFLAB-ZINC01905680

 MMsINC code: MMs01987740
Type: Neutral
Formula: C21H17N3OS
SMILES:   s1c(cnc1NC(=O)\C(=C\c1ccccc1C)\C#N)Cc1ccccc1
InChI:   InChI=1/C21H17N3OS/c1-15-7-5-6-10-17(15)12-18(13-22)20(25)24-21-23-14-19(26-21)11-16-8-3-2-4-9-16/h2-10,12,14H,11H2,1H3,(H,23,24,25)/b18-12+

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Potential Energy
Epot(MMFF94)=83.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.453 g/mol  logS: -6.14879  SlogP: 4.58797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042369  Sterimol/B1: 1.969  Sterimol/B2: 3.91186  Sterimol/B3: 4.24455
  Sterimol/B4: 6.82392  Sterimol/L: 19.0983 
 
 Surface and Volume Properties
  Accessible surface: 632.947  Positive charged surface: 351.959  Negative charged surface: 280.988  Volume: 346.625
  Hydrophobic surface: 516.826  Hydrophilic surface: 116.121
 
 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.