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IBS-ZINC05278307

 MMsINC code: MMs01936817
Type: Neutral
Formula: C18H17N5O4S
SMILES:   S\1C=2N(N/C/1=C\C(=O)N1CCOCC1)C(=N)\C(=C/c1ccc(O)cc1)\C(=O)N
=2
InChI:   InChI=1/C18H17N5O4S/c19-16-13(9-11-1-3-12(24)4-2-11)17(26)20-18-23(16)21-14(28-18)10-15(25)22-5-7-27-8-6-22/h1-4,9-10,19,21,24H,5-8H2/b13-9+,14-10+,19-16-

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Potential Energy
Epot(MMFF94)=114.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.431 g/mol  logS: -4.08112  SlogP: 0.90267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270261  Sterimol/B1: 2.89634  Sterimol/B2: 3.58292  Sterimol/B3: 5.24345
  Sterimol/B4: 6.69353  Sterimol/L: 17.0071 
 
 Surface and Volume Properties
  Accessible surface: 618.52  Positive charged surface: 383.611  Negative charged surface: 234.909  Volume: 341.5
  Hydrophobic surface: 359.01  Hydrophilic surface: 259.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01936818
IBS-ZINC05278307