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PUBCHEM-ZINC01452892

 MMsINC code: MMs02807176
Type: Neutral
Formula: C23H19N3O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)\C(=C\c1c2c(ccc1)cccc2)\C#N
InChI:   InChI=1/C23H19N3O2S/c24-13-16(12-15-8-5-7-14-6-1-2-9-17(14)15)22(28)26-23-20(21(25)27)18-10-3-4-11-19(18)29-23/h1-2,5-9,12H,3-4,10-11H2,(H2,25,27)(H,26,28)/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.49 g/mol  logS: -7.43147  SlogP: 4.42462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206836  Sterimol/B1: 3.12615  Sterimol/B2: 3.19448  Sterimol/B3: 3.707
  Sterimol/B4: 7.39058  Sterimol/L: 19.4112 
 
 Surface and Volume Properties
  Accessible surface: 661.15  Positive charged surface: 374.9  Negative charged surface: 275.122  Volume: 372.375
  Hydrophobic surface: 483.048  Hydrophilic surface: 178.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.