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NANOSIN-ZINC00241049

 MMsINC code: MMs02191164
Type: Ionized
Formula: C11H9NO6S-2
SMILES:   S(=O)(=O)(NCC(=O)[O-])c1ccc(cc1)\C=C\C(=O)[O-]
InChI:   InChI=1/C11H11NO6S/c13-10(14)6-3-8-1-4-9(5-2-8)19(17,18)12-7-11(15)16/h1-6,12H,7H2,(H,13,14)(H,15,16)/p-2/b6-3+

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Potential Energy
Epot(MMFF94)=22.0309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.26 g/mol  logS: -2.21482  SlogP: -2.5221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081347  Sterimol/B1: 2.55475  Sterimol/B2: 2.96182  Sterimol/B3: 4.59124
  Sterimol/B4: 5.96077  Sterimol/L: 15.1014 
 
 Surface and Volume Properties
  Accessible surface: 471.803  Positive charged surface: 194.711  Negative charged surface: 277.092  Volume: 227.75
  Hydrophobic surface: 190.558  Hydrophilic surface: 281.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02191163
NANOSIN-ZINC00241049