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ASINEX-ZINC01018909

 MMsINC code: MMs00227875
Type: Ionized
Formula: C21H15N2O4S-
SMILES:   S1C(Nc2c3c(ccc2)cccc3)C(=O)N(Cc2cc(ccc2)C(=O)[O-])C1=O
InChI:   InChI=1/C21H16N2O4S/c24-19-18(22-17-10-4-7-14-6-1-2-9-16(14)17)28-21(27)23(19)12-13-5-3-8-15(11-13)20(25)26/h1-11,18,22H,12H2,(H,25,26)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -6.58827  SlogP: 3.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673299  Sterimol/B1: 3.16029  Sterimol/B2: 3.76723  Sterimol/B3: 4.25007
  Sterimol/B4: 7.98551  Sterimol/L: 15.0651 
 
 Surface and Volume Properties
  Accessible surface: 621.129  Positive charged surface: 278.598  Negative charged surface: 332.318  Volume: 349.25
  Hydrophobic surface: 414.324  Hydrophilic surface: 206.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00227874
ASINEX-ZINC01018909