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OTAVA-ZINC01748758

 MMsINC code: MMs02561236
Type: Neutral
Formula: C22H26N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CCC)CCC)cc2)cc
1
InChI:   InChI=1/C22H26N4O5S3/c1-3-14-26(15-4-2)34(30,31)20-9-5-17(6-10-20)21(27)24-18-7-11-19(12-8-18)33(28,29)25-22-23-13-16-32-22/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,25)(H,24,27)

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Potential Energy
Epot(MMFF94)=63.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.671 g/mol  logS: -5.4596  SlogP: 4.0069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389608  Sterimol/B1: 2.08808  Sterimol/B2: 3.14937  Sterimol/B3: 5.75509
  Sterimol/B4: 8.17099  Sterimol/L: 22.2678 
 
 Surface and Volume Properties
  Accessible surface: 778.1  Positive charged surface: 439.621  Negative charged surface: 338.479  Volume: 451.875
  Hydrophobic surface: 530.175  Hydrophilic surface: 247.925
 
 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.