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NCID-ZINC05024026

 MMsINC code: MMs02429508
Type: Neutral
Formula: C19H21NO7S2
SMILES:   S(=O)(=O)(N1CC(OS(=O)(=O)c2ccc(cc2)C)CC1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H21NO7S2/c1-13-3-7-16(8-4-13)28(23,24)20-12-15(11-18(20)19(21)22)27-29(25,26)17-9-5-14(2)6-10-17/h3-10,15,18H,11-12H2,1-2H3,(H,21,22)/t15-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=90.2683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.509 g/mol  logS: -4.78232  SlogP: 1.92514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653293  Sterimol/B1: 2.87284  Sterimol/B2: 4.29372  Sterimol/B3: 5.48092
  Sterimol/B4: 5.55685  Sterimol/L: 19.7018 
 
 Surface and Volume Properties
  Accessible surface: 660.927  Positive charged surface: 351.94  Negative charged surface: 308.986  Volume: 368.625
  Hydrophobic surface: 477.17  Hydrophilic surface: 183.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules


MMs02429509
NCID-ZINC05024026