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IBS-ZINC02238429

 MMsINC code: MMs01812516
Type: Neutral
Formula: C23H22N4O4S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NCc2ccccc2NS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C23H22N4O4S3/c1-17-6-10-20(11-7-17)33(28,29)26-22-5-3-2-4-18(22)16-25-19-8-12-21(13-9-19)34(30,31)27-23-24-14-15-32-23/h2-15,25-26H,16H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.651 g/mol  logS: -6.21821  SlogP: 4.93162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112735  Sterimol/B1: 2.2243  Sterimol/B2: 2.42602  Sterimol/B3: 7.23644
  Sterimol/B4: 9.52331  Sterimol/L: 16.6767 
 
 Surface and Volume Properties
  Accessible surface: 726.266  Positive charged surface: 379.645  Negative charged surface: 346.622  Volume: 440
  Hydrophobic surface: 529.529  Hydrophilic surface: 196.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.