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NANOSIN-ZINC03020578

 MMsINC code: MMs02202441
Type: Ionized
Formula: C21H16BrN2O5S-
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(ccc2C)C(=O)Nc2ccccc2C(=O)[O-])cc1
InChI:   InChI=1/C21H17BrN2O5S/c1-13-6-7-14(20(25)23-18-5-3-2-4-17(18)21(26)27)12-19(13)30(28,29)24-16-10-8-15(22)9-11-16/h2-12,24H,1H3,(H,23,25)(H,26,27)/p-1

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Potential Energy
Epot(MMFF94)=49.6231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.338 g/mol  logS: -6.49742  SlogP: 3.17412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170909  Sterimol/B1: 2.39525  Sterimol/B2: 4.5322  Sterimol/B3: 4.88971
  Sterimol/B4: 9.05785  Sterimol/L: 15.6092 
 
 Surface and Volume Properties
  Accessible surface: 649.432  Positive charged surface: 270.945  Negative charged surface: 378.487  Volume: 391.125
  Hydrophobic surface: 473.792  Hydrophilic surface: 175.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs02202440
NANOSIN-ZINC03020578