MMsINC Database Search


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MMsINC code: MMs03197394

Type: Neutral
Formula: C₁₉H₁₆N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)\C=C\c1cc2OCOc2cc1)c1ccc(N)cc1

InChI:

InChI=1/C19H16N4O4S/c20-14-3-6-16(7-4-14)28(24,25)23-19-21-10-9-15(22-19)5-1-13-2-8-17-18(11-13)27-12-26-17/h1-11H,12,20H2,(H,21,22,23)/b5-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2374 kcal/mol

Physical Properties
Molecular Weight: 396.427 g/mol	logS: -4.6275	SlogP: 2.7587	Reactive groups: 0

Topological Properties
Globularity: 0.0962462	Sterimol/B1: 2.5359	Sterimol/B2: 4.1936	Sterimol/B3: 5.71728
Sterimol/B4: 7.34943	Sterimol/L: 18.1962

Surface and Volume Properties
Accessible surface: 646.338	Positive charged surface: 380.07	Negative charged surface: 266.268	Volume: 343
Hydrophobic surface: 417.65	Hydrophilic surface: 228.688

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.