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PUBCHEM-ZINC05370194

 MMsINC code: MMs03249891
Type: Neutral
Formula: C24H20N4S
SMILES:   s1cc(nc1C(n1nnc2c1cccc2)(Cc1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C24H20N4S/c1-24(16-18-10-4-2-5-11-18,28-22-15-9-8-14-20(22)26-27-28)23-25-21(17-29-23)19-12-6-3-7-13-19/h2-15,17H,16H2,1H3/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.518 g/mol  logS: -6.07178  SlogP: 5.87247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925567  Sterimol/B1: 2.44884  Sterimol/B2: 4.24144  Sterimol/B3: 5.13222
  Sterimol/B4: 7.3809  Sterimol/L: 17.3327 
 
 Surface and Volume Properties
  Accessible surface: 615.066  Positive charged surface: 304.046  Negative charged surface: 311.02  Volume: 380.5
  Hydrophobic surface: 563.43  Hydrophilic surface: 51.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.