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PUBCHEM-ZINC04231877

 MMsINC code: MMs03105144
Type: Neutral
Formula: C29H23N5O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)N\N=C\c1cn(nc1-c1ccccc1)-c1ccccc1)
c1ccccc1
InChI:   InChI=1/C29H23N5O3S/c35-29(23-16-18-25(19-17-23)33-38(36,37)27-14-8-3-9-15-27)31-30-20-24-21-34(26-12-6-2-7-13-26)32-28(24)22-10-4-1-5-11-22/h1-21,33H,(H,31,35)/b30-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.601 g/mol  logS: -7.74908  SlogP: 5.104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615511  Sterimol/B1: 2.42351  Sterimol/B2: 4.29298  Sterimol/B3: 5.27517
  Sterimol/B4: 10.3232  Sterimol/L: 22.3395 
 
 Surface and Volume Properties
  Accessible surface: 823.586  Positive charged surface: 434.53  Negative charged surface: 389.056  Volume: 481.625
  Hydrophobic surface: 665.192  Hydrophilic surface: 158.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.