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FDA-ZINC03830407

 MMsINC code: MMs01726228
Type: Ionized
Formula: C14H13N8O4S3-
SMILES:   s1c(nnc1SCC=1CSC2N(C(=O)C2NC(=O)Cn2nnnc2)C=1C(=O)[O-])C
InChI:   InChI=1/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-1/t9-,12+/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=48.0119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.508 g/mol  logS: -4.2224  SlogP: -1.70438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515976  Sterimol/B1: 3.16867  Sterimol/B2: 3.27498  Sterimol/B3: 5.51315
  Sterimol/B4: 6.75292  Sterimol/L: 21.1292 
 
 Surface and Volume Properties
  Accessible surface: 672.286  Positive charged surface: 262.742  Negative charged surface: 347.317  Volume: 352.875
  Hydrophobic surface: 333.353  Hydrophilic surface: 338.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01726227
FDA-ZINC03830407