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FDA-ZINC03830403

MMsINC code: MMs01726219

Type: Neutral
Formula: C18H18N6O5S2
SMILES:   S1C2N(C(=O)C2NC(=O)C(N)c2ccc(O)cc2)C(C(O)=O)=C(C1)CSc1n[nH]n
c1
InChI:   InChI=1/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=145.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.511 g/mol  logS: -3.75739  SlogP: 0.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774977  Sterimol/B1: 2.7771  Sterimol/B2: 4.85271  Sterimol/B3: 5.86044
  Sterimol/B4: 6.31276  Sterimol/L: 18.1783 
 
 Surface and Volume Properties
  Accessible surface: 686.77  Positive charged surface: 382.706  Negative charged surface: 269.105  Volume: 378.75
  Hydrophobic surface: 285.32  Hydrophilic surface: 401.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs01726220
FDA-ZINC03830403