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MDPI-ZINC04235228

 MMsINC code: MMs02184203
Type: Neutral
Formula: C30H27N5OS
SMILES:   S1N(Cc2ccccc2)C(=O)N=C1N(\C(=N\c1ccc(cc1)C)\Nc1ccc(cc1)C)c1c
cccc1
InChI:   InChI=1/C30H27N5OS/c1-22-13-17-25(18-14-22)31-28(32-26-19-15-23(2)16-20-26)35(27-11-7-4-8-12-27)30-33-29(36)34(37-30)21-24-9-5-3-6-10-24/h3-20H,21H2,1-2H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.646 g/mol  logS: -9.69365  SlogP: 7.81604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289692  Sterimol/B1: 2.34332  Sterimol/B2: 5.00711  Sterimol/B3: 6.07073
  Sterimol/B4: 10.7939  Sterimol/L: 17.526 
 
 Surface and Volume Properties
  Accessible surface: 792.227  Positive charged surface: 452.415  Negative charged surface: 339.811  Volume: 492.125
  Hydrophobic surface: 725.774  Hydrophilic surface: 66.453
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.