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NCID-ZINC01706365

 MMsINC code: MMs02334792
Type: Neutral
Formula: C20H18ClN5O6S2
SMILES:   Clc1nccnc1N(S(=O)(=O)c1ccc(NC(=O)C)cc1)S(=O)(=O)c1ccc(NC(=O)
C)cc1
InChI:   InChI=1/C20H18ClN5O6S2/c1-13(27)24-15-3-7-17(8-4-15)33(29,30)26(20-19(21)22-11-12-23-20)34(31,32)18-9-5-16(6-10-18)25-14(2)28/h3-12H,1-2H3,(H,24,27)(H,25,28)

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Potential Energy
Epot(MMFF94)=94.9567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.978 g/mol  logS: -4.24711  SlogP: 2.631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039381  Sterimol/B1: 2.54969  Sterimol/B2: 3.80539  Sterimol/B3: 4.62343
  Sterimol/B4: 10.4517  Sterimol/L: 20.4287 
 
 Surface and Volume Properties
  Accessible surface: 715.812  Positive charged surface: 394.533  Negative charged surface: 321.279  Volume: 418.375
  Hydrophobic surface: 513.802  Hydrophilic surface: 202.01
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.