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IBS-ZINC01778240

 MMsINC code: MMs01774321
Type: Ionized
Formula: C23H36N4O4S2+2
SMILES:   S(=O)(=O)(NCCC[NH+](C)C)c1cc2Cc3cc(S(=O)(=O)NCCC[NH+](C)C)cc
c3-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/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.697 g/mol  logS: -4.10864  SlogP: -1.11643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574595  Sterimol/B1: 4.74788  Sterimol/B2: 4.77991  Sterimol/B3: 4.87323
  Sterimol/B4: 7.52823  Sterimol/L: 23.875 
 
 Surface and Volume Properties
  Accessible surface: 843.146  Positive charged surface: 611.945  Negative charged surface: 218.963  Volume: 476.375
  Hydrophobic surface: 556.671  Hydrophilic surface: 286.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01774320
IBS-ZINC01778240