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FDA-ZINC03830473

 MMsINC code: MMs01726345
Type: Neutral
Formula: C13H12N8O4S3
SMILES:   s1cnnc1SCC=1CSC2N(C(=O)C2NC(=O)Cn2nnnc2)C=1C(O)=O
InChI:   InChI=1/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=104.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.489 g/mol  logS: -3.96966  SlogP: -0.6781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580336  Sterimol/B1: 2.49118  Sterimol/B2: 4.28753  Sterimol/B3: 4.53076
  Sterimol/B4: 5.89327  Sterimol/L: 20.8079 
 
 Surface and Volume Properties
  Accessible surface: 625.912  Positive charged surface: 291.366  Negative charged surface: 266.178  Volume: 333.375
  Hydrophobic surface: 286.301  Hydrophilic surface: 339.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01726346
FDA-ZINC03830473