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PUBCHEM-ZINC06016930

 MMsINC code: MMs03492986
Type: Neutral
Formula: C29H24N6S
SMILES:   S(Cc1ccc(cc1)-c1[nH]nc(c1-c1[nH]c2c(n1)cccc2)-c1ccccc1)c1nc(
cc(n1)C)C
InChI:   InChI=1/C29H24N6S/c1-18-16-19(2)31-29(30-18)36-17-20-12-14-22(15-13-20)27-25(26(34-35-27)21-8-4-3-5-9-21)28-32-23-10-6-7-11-24(23)33-28/h3-16H,17H2,1-2H3,(H,32,33)(H,34,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.619 g/mol  logS: -10.6373  SlogP: 7.25254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295235  Sterimol/B1: 2.24401  Sterimol/B2: 5.00994  Sterimol/B3: 5.25357
  Sterimol/B4: 7.61117  Sterimol/L: 22.6092 
 
 Surface and Volume Properties
  Accessible surface: 809.588  Positive charged surface: 469.908  Negative charged surface: 339.68  Volume: 467
  Hydrophobic surface: 674.943  Hydrophilic surface: 134.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.