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FDA-ZINC03830473

 MMsINC code: MMs01726346
Type: Ionized
Formula: C13H11N8O4S3-
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)/p-1/t8-,11-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=48.0079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.481 g/mol  logS: -4.23011  SlogP: -2.0128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529215  Sterimol/B1: 2.79304  Sterimol/B2: 3.16413  Sterimol/B3: 4.71291
  Sterimol/B4: 5.59213  Sterimol/L: 21.0113 
 
 Surface and Volume Properties
  Accessible surface: 632.928  Positive charged surface: 234.218  Negative charged surface: 328.785  Volume: 336.25
  Hydrophobic surface: 272.111  Hydrophilic surface: 360.817
 
 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: 1
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Parent related molecule:


MMs01726345
FDA-ZINC03830473