MMsINC Database Search


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MMsINC code: MMs01713946

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(nc1)NCc1cc2OCOc2cc1

InChI:

InChI=1/C17H19N3O4S/c21-25(22,20-7-1-2-8-20)14-4-6-17(19-11-14)18-10-13-3-5-15-16(9-13)24-12-23-15/h3-6,9,11H,1-2,7-8,10,12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7691 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -2.4234	SlogP: 2.4733	Reactive groups: 0

Topological Properties
Globularity: 0.0480148	Sterimol/B1: 2.87394	Sterimol/B2: 3.30195	Sterimol/B3: 3.93369
Sterimol/B4: 5.92332	Sterimol/L: 19.286

Surface and Volume Properties
Accessible surface: 605.974	Positive charged surface: 407.705	Negative charged surface: 198.269	Volume: 323.875
Hydrophobic surface: 442.894	Hydrophilic surface: 163.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.