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IBS-ZINC02276670

 MMsINC code: MMs01822007
Type: Neutral
Formula: C21H17N5OS2
SMILES:   s1cccc1-c1c(C#N)c(nc(SCC(=O)NCCc2ccccc2)c1C#N)N
InChI:   InChI=1/C21H17N5OS2/c22-11-15-19(17-7-4-10-28-17)16(12-23)21(26-20(15)24)29-13-18(27)25-9-8-14-5-2-1-3-6-14/h1-7,10H,8-9,13H2,(H2,24,26)(H,25,27)

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Potential Energy
Epot(MMFF94)=65.5631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.533 g/mol  logS: -6.24427  SlogP: 3.58664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241673  Sterimol/B1: 3.61363  Sterimol/B2: 3.68217  Sterimol/B3: 4.5377
  Sterimol/B4: 6.03167  Sterimol/L: 22.1329 
 
 Surface and Volume Properties
  Accessible surface: 707.207  Positive charged surface: 377.785  Negative charged surface: 329.422  Volume: 383.75
  Hydrophobic surface: 438.864  Hydrophilic surface: 268.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.