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FDA-ZINC03830512

 MMsINC code: MMs01726397
Type: Neutral
Formula: C17H17N3O6S2
SMILES:   S1C2N(C(=O)C2NC(=O)CSc2ccncc2)C(C(O)=O)=C(C1)COC(=O)C
InChI:   InChI=1/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.47 g/mol  logS: -3.54991  SlogP: 0.4754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284605  Sterimol/B1: 2.14893  Sterimol/B2: 3.87549  Sterimol/B3: 4.17761
  Sterimol/B4: 6.92023  Sterimol/L: 22.5189 
 
 Surface and Volume Properties
  Accessible surface: 666.986  Positive charged surface: 387.8  Negative charged surface: 253.748  Volume: 354.5
  Hydrophobic surface: 356.598  Hydrophilic surface: 310.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01726398
FDA-ZINC03830512