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NCID-ZINC05024026

 MMsINC code: MMs02429509
Type: Ionized
Formula: C19H20NO7S2-
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)/p-1/t15-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=65.7056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.501 g/mol  logS: -5.04277  SlogP: 0.59044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693423  Sterimol/B1: 2.79688  Sterimol/B2: 3.16733  Sterimol/B3: 6.02693
  Sterimol/B4: 6.27984  Sterimol/L: 19.3168 
 
 Surface and Volume Properties
  Accessible surface: 647.733  Positive charged surface: 318.592  Negative charged surface: 329.141  Volume: 372.125
  Hydrophobic surface: 461.373  Hydrophilic surface: 186.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs02429508
NCID-ZINC05024026