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IBS-ZINC02193327

 MMsINC code: MMs01798050
Type: Neutral
Formula: C26H22N4O4S2
SMILES:   S(=O)(=O)(\C(=C/c1cn(nc1-c1cc(S(=O)(=O)N(C)C)ccc1)-c1ccccc1)
\C#N)c1ccccc1
InChI:   InChI=1/C26H22N4O4S2/c1-29(2)36(33,34)24-15-9-10-20(16-24)26-21(19-30(28-26)22-11-5-3-6-12-22)17-25(18-27)35(31,32)23-13-7-4-8-14-23/h3-17,19H,1-2H3/b25-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.618 g/mol  logS: -6.70486  SlogP: 4.12798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254039  Sterimol/B1: 2.23049  Sterimol/B2: 5.541  Sterimol/B3: 7.89092
  Sterimol/B4: 9.57354  Sterimol/L: 16.7455 
 
 Surface and Volume Properties
  Accessible surface: 769.245  Positive charged surface: 392.907  Negative charged surface: 376.338  Volume: 462.75
  Hydrophobic surface: 591.815  Hydrophilic surface: 177.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.