MMsINC Database Search


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MMsINC code: MMs02173578

Type: Neutral
Formula: C₁₇H₁₉N₃O₅S

SMILES:

S(=O)(=O)(NCc1cc2OCOc2cc1)c1ccc(nc1)N1CCOCC1

InChI:

InChI=1/C17H19N3O5S/c21-26(22,19-10-13-1-3-15-16(9-13)25-12-24-15)14-2-4-17(18-11-14)20-5-7-23-8-6-20/h1-4,9,11,19H,5-8,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8002 kcal/mol

Physical Properties
Molecular Weight: 377.421 g/mol	logS: -2.21787	SlogP: 1.3918	Reactive groups: 0

Topological Properties
Globularity: 0.0547103	Sterimol/B1: 2.83709	Sterimol/B2: 3.41014	Sterimol/B3: 4.90984
Sterimol/B4: 6.40639	Sterimol/L: 19.5709

Surface and Volume Properties
Accessible surface: 617.294	Positive charged surface: 426.801	Negative charged surface: 190.492	Volume: 325.75
Hydrophobic surface: 438.74	Hydrophilic surface: 178.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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.