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FDA-ZINC03830396

 MMsINC code: MMs01726205
Type: Neutral
Formula: C18H18N6O5S2
SMILES:   S1C2N(C(=O)C2NC(=O)C(O)c2ccccc2)C(C(O)=O)=C(C1)CSc1nnnn1C
InChI:   InChI=1/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.511 g/mol  logS: -4.40421  SlogP: 0.2291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625498  Sterimol/B1: 2.4738  Sterimol/B2: 3.25625  Sterimol/B3: 5.43064
  Sterimol/B4: 7.54224  Sterimol/L: 18.6667 
 
 Surface and Volume Properties
  Accessible surface: 690.596  Positive charged surface: 352.366  Negative charged surface: 278.986  Volume: 381.375
  Hydrophobic surface: 381.745  Hydrophilic surface: 308.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01726206
FDA-ZINC03830396