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PUBCHEM-ZINC04281174

 MMsINC code: MMs03110438
Type: Neutral
Formula: C21H17N3O2S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H17N3O2S/c1-13(25)24-10-9-16-18(11-22)21(27-19(16)12-24)23-20(26)17-8-4-6-14-5-2-3-7-15(14)17/h2-8H,9-10,12H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.047 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: 0.0170525  Sterimol/B1: 2.11437  Sterimol/B2: 2.87849  Sterimol/B3: 4.19402
  Sterimol/B4: 8.5269  Sterimol/L: 18.0071 
 
 Surface and Volume Properties
  Accessible surface: 614.231  Positive charged surface: 339.142  Negative charged surface: 263.465  Volume: 345.5
  Hydrophobic surface: 486.725  Hydrophilic surface: 127.506
 
 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.