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PHARMEK-ZINC01272646

 MMsINC code: MMs02620187
Type: Neutral
Formula: C29H22N4O4S2
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(Cc2ccccc2)c1NS(=O)(=O)c1ccccc1)cccc3
)c1ccccc1
InChI:   InChI=1/C29H22N4O4S2/c34-38(35,22-14-6-2-7-15-22)27-26-28(31-25-19-11-10-18-24(25)30-26)33(20-21-12-4-1-5-13-21)29(27)32-39(36,37)23-16-8-3-9-17-23/h1-19,32H,20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.651 g/mol  logS: -8.25196  SlogP: 5.5328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27074  Sterimol/B1: 2.657  Sterimol/B2: 6.89652  Sterimol/B3: 7.56759
  Sterimol/B4: 7.74634  Sterimol/L: 15.2616 
 
 Surface and Volume Properties
  Accessible surface: 749.13  Positive charged surface: 379.969  Negative charged surface: 369.161  Volume: 484.125
  Hydrophobic surface: 622.895  Hydrophilic surface: 126.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.