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IBS-ZINC01793655

 MMsINC code: MMs01775210
Type: Tautomer
Formula: C17H12N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(c2cc(ccc2)C)C1=S
InChI:   InChI=1/C17H12N2O4S2/c1-10-3-2-4-12(7-10)18-16(21)15(25-17(18)24)9-11-5-6-14(20)13(8-11)19(22)23/h2-9,20H,1H3/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.425 g/mol  logS: -6.96401  SlogP: 4.01462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274155  Sterimol/B1: 2.19273  Sterimol/B2: 3.31941  Sterimol/B3: 5.3923
  Sterimol/B4: 5.99018  Sterimol/L: 16.9896 
 
 Surface and Volume Properties
  Accessible surface: 577.816  Positive charged surface: 251.516  Negative charged surface: 326.301  Volume: 314.125
  Hydrophobic surface: 338.876  Hydrophilic surface: 238.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs01775209
IBS-ZINC01793655