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NIH-ZINC01162300

 MMsINC code: MMs02523198
Type: Neutral
Formula: C21H34N2O6S2
SMILES:   S(=O)(=O)(CC(N1CCOCC1)C)c1cc(ccc1S(=O)(=O)CC(N1CCOCC1)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/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=173.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.643 g/mol  logS: -3.17334  SlogP: 0.98382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16905  Sterimol/B1: 2.25962  Sterimol/B2: 3.5759  Sterimol/B3: 5.04835
  Sterimol/B4: 12.5589  Sterimol/L: 14.4325 
 
 Surface and Volume Properties
  Accessible surface: 660.043  Positive charged surface: 484.047  Negative charged surface: 175.996  Volume: 428
  Hydrophobic surface: 559.144  Hydrophilic surface: 100.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02523199
NIH-ZINC01162300