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CHEMDIV-ZINC03017766

 MMsINC code: MMs00902478
Type: Ionized
Formula: C21H34N4O4S2+2
SMILES:   S(=O)(=O)(NCC[NH+](C)C)c1ccc(cc1)Cc1ccc(S(=O)(=O)NCC[NH+](C)
C)cc1
InChI:   InChI=1/C21H32N4O4S2/c1-24(2)15-13-22-30(26,27)20-9-5-18(6-10-20)17-19-7-11-21(12-8-19)31(28,29)23-14-16-25(3)4/h5-12,22-23H,13-17H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.659 g/mol  logS: -2.92422  SlogP: -1.87703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408702  Sterimol/B1: 2.86829  Sterimol/B2: 4.0642  Sterimol/B3: 4.86758
  Sterimol/B4: 5.92529  Sterimol/L: 23.8477 
 
 Surface and Volume Properties
  Accessible surface: 807.028  Positive charged surface: 587.869  Negative charged surface: 219.159  Volume: 443.875
  Hydrophobic surface: 528.03  Hydrophilic surface: 278.998
 
 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:


MMs00902477
CHEMDIV-ZINC03017766