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IBS-ZINC01746646

 MMsINC code: MMs01772383
Type: Neutral
Formula: C21H18N4O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C21H18N4O5S2/c26-18(6-3-12-25-19(27)16-4-1-2-5-17(16)20(25)28)23-14-7-9-15(10-8-14)32(29,30)24-21-22-11-13-31-21/h1-2,4-5,7-11,13H,3,6,12H2,(H,22,24)(H,23,26)

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Potential Energy
Epot(MMFF94)=57.8599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.53 g/mol  logS: -5.14806  SlogP: 2.9588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377005  Sterimol/B1: 3.34109  Sterimol/B2: 3.95784  Sterimol/B3: 4.64631
  Sterimol/B4: 5.48471  Sterimol/L: 22.1409 
 
 Surface and Volume Properties
  Accessible surface: 722.662  Positive charged surface: 395.073  Negative charged surface: 327.589  Volume: 394.25
  Hydrophobic surface: 490.238  Hydrophilic surface: 232.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.