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NIH-ZINC01162300

 MMsINC code: MMs02523199
Type: Ionized
Formula: C21H36N2O6S2+2
SMILES:   S(=O)(=O)(CC([NH+]1CCOCC1)C)c1cc(ccc1S(=O)(=O)CC([NH+]1CCOCC
1)C)C
InChI:   InChI=1/C21H34N2O6S2/c1-17-4-5-20(30(24,25)15-18(2)22-6-10-28-11-7-22)21(14-17)31(26,27)16-19(3)23-8-12-29-13-9-23/h4-5,14,18-19H,6-13,15-16H2,1-3H3/p+2/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.659 g/mol  logS: -3.12456  SlogP: -1.85038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127049  Sterimol/B1: 2.46531  Sterimol/B2: 3.36989  Sterimol/B3: 4.88795
  Sterimol/B4: 11.0266  Sterimol/L: 15.641 
 
 Surface and Volume Properties
  Accessible surface: 685.486  Positive charged surface: 507.791  Negative charged surface: 177.695  Volume: 441.375
  Hydrophobic surface: 558.804  Hydrophilic surface: 126.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02523198
NIH-ZINC01162300