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PUBCHEM-ZINC05990421

 MMsINC code: MMs03479606
Type: Neutral
Formula: C27H28N4O6S2
SMILES:   S(=O)(=O)(CCC)c1c(n2c(C=C(C=C2)c2ccncc2)c1S(=O)(=O)CCC)C(=O)
N\N=C\c1ccccc1O
InChI:   InChI=1/C27H28N4O6S2/c1-3-15-38(34,35)25-22-17-20(19-9-12-28-13-10-19)11-14-31(22)24(26(25)39(36,37)16-4-2)27(33)30-29-18-21-7-5-6-8-23(21)32/h5-14,17-18,32H,3-4,15-16H2,1-2H3,(H,30,33)/b29-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.675 g/mol  logS: -4.57875  SlogP: 3.7449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186117  Sterimol/B1: 1.969  Sterimol/B2: 4.76341  Sterimol/B3: 9.07789
  Sterimol/B4: 10.5637  Sterimol/L: 19.2315 
 
 Surface and Volume Properties
  Accessible surface: 866.601  Positive charged surface: 545.372  Negative charged surface: 321.229  Volume: 501.5
  Hydrophobic surface: 644.371  Hydrophilic surface: 222.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.