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IBS-ZINC02381548

 MMsINC code: MMs01848067
Type: Neutral
Formula: C21H14Cl2N4O4S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1nc2c(nc1Nc1cc3OCOc3cc1)cccc2
InChI:   InChI=1/C21H14Cl2N4O4S/c22-12-5-7-14(23)19(9-12)32(28,29)27-21-20(25-15-3-1-2-4-16(15)26-21)24-13-6-8-17-18(10-13)31-11-30-17/h1-10H,11H2,(H,24,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=104.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.339 g/mol  logS: -6.01244  SlogP: 5.2097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682522  Sterimol/B1: 2.45204  Sterimol/B2: 3.51689  Sterimol/B3: 5.09659
  Sterimol/B4: 9.86098  Sterimol/L: 17.7407 
 
 Surface and Volume Properties
  Accessible surface: 662.634  Positive charged surface: 307.196  Negative charged surface: 355.438  Volume: 389.75
  Hydrophobic surface: 500.785  Hydrophilic surface: 161.849
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.