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IBS-ZINC01778240

 MMsINC code: MMs01774320
Type: Neutral
Formula: C23H34N4O4S2
SMILES:   S(=O)(=O)(NCCCN(C)C)c1cc2Cc3cc(S(=O)(=O)NCCCN(C)C)ccc3-c2cc1
InChI:   InChI=1/C23H34N4O4S2/c1-26(2)13-5-11-24-32(28,29)20-7-9-22-18(16-20)15-19-17-21(8-10-23(19)22)33(30,31)25-12-6-14-27(3)4/h7-10,16-17,24-25H,5-6,11-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.681 g/mol  logS: -4.15742  SlogP: 1.71777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803862  Sterimol/B1: 4.10222  Sterimol/B2: 4.72553  Sterimol/B3: 6.04095
  Sterimol/B4: 7.23664  Sterimol/L: 23.4048 
 
 Surface and Volume Properties
  Accessible surface: 830.989  Positive charged surface: 600.891  Negative charged surface: 218.715  Volume: 463.125
  Hydrophobic surface: 658.217  Hydrophilic surface: 172.772
 
 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: 1
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Ions/Tautomers related molecules


MMs01774321
IBS-ZINC01778240