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OTAVA-ZINC05374732

 MMsINC code: MMs02594738
Type: Neutral
Formula: C17H16N2O6S2
SMILES:   S1\C(=C/c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)\C(=O)N(C)C1=S
InChI:   InChI=1/C17H16N2O6S2/c1-19-15(23)12(27-17(19)26)8-9-2-4-10(5-3-9)14(22)18-11(16(24)25)6-7-13(20)21/h2-5,8,11H,6-7H2,1H3,(H,18,22)(H,20,21)(H,24,25)/b12-8+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.455 g/mol  logS: -4.45945  SlogP: 1.5654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128248  Sterimol/B1: 2.41714  Sterimol/B2: 3.70622  Sterimol/B3: 6.22945
  Sterimol/B4: 7.41706  Sterimol/L: 17.6454 
 
 Surface and Volume Properties
  Accessible surface: 640.718  Positive charged surface: 334.117  Negative charged surface: 306.601  Volume: 343.125
  Hydrophobic surface: 284.953  Hydrophilic surface: 355.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02594739
OTAVA-ZINC05374732