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NCID-ZINC01684802

 MMsINC code: MMs02318121
Type: Neutral
Formula: C20H26N2O6S2
SMILES:   S(=O)(=O)(NC(CCCCNS(=O)(=O)c1ccc(cc1)C)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C20H26N2O6S2/c1-15-6-10-17(11-7-15)29(25,26)21-14-4-3-5-19(20(23)24)22-30(27,28)18-12-8-16(2)9-13-18/h6-13,19,21-22H,3-5,14H2,1-2H3,(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.568 g/mol  logS: -4.40417  SlogP: 2.18374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114582  Sterimol/B1: 3.06781  Sterimol/B2: 5.10609  Sterimol/B3: 5.7091
  Sterimol/B4: 7.51644  Sterimol/L: 16.62 
 
 Surface and Volume Properties
  Accessible surface: 689.462  Positive charged surface: 379.181  Negative charged surface: 310.281  Volume: 402.5
  Hydrophobic surface: 448.553  Hydrophilic surface: 240.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02318122
NCID-ZINC01684802