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FDA-ZINC03830407

 MMsINC code: MMs01726227
Type: Neutral
Formula: C14H14N8O4S3
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)/t9-,12+/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=109.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.516 g/mol  logS: -3.96195  SlogP: -0.36968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226123  Sterimol/B1: 3.3539  Sterimol/B2: 3.56404  Sterimol/B3: 4.25221
  Sterimol/B4: 4.61152  Sterimol/L: 22.5515 
 
 Surface and Volume Properties
  Accessible surface: 674.377  Positive charged surface: 318.295  Negative charged surface: 296.476  Volume: 352.5
  Hydrophobic surface: 349.027  Hydrophilic surface: 325.35
 
 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: 0
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Ions/Tautomers related molecules


MMs01726228
FDA-ZINC03830407