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NCID-ZINC01649135

 MMsINC code: MMs02289209
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-/m0/s1

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Potential Energy
Epot(MMFF94)=82.5755 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: 0.184986  Sterimol/B1: 2.13493  Sterimol/B2: 3.71591  Sterimol/B3: 5.72349
  Sterimol/B4: 10.7381  Sterimol/L: 13.9566 
 
 Surface and Volume Properties
  Accessible surface: 629.471  Positive charged surface: 320.279  Negative charged surface: 309.192  Volume: 368.25
  Hydrophobic surface: 430.308  Hydrophilic surface: 199.163
 
 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


MMs02289210
NCID-ZINC01649135