MMsINC Database Search


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MMsINC code: MMs01004688

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NCCCOC)c1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

InChI=1/C17H19N3O3S/c1-23-11-5-10-18-24(21,22)14-8-9-15-16(12-14)20-17(19-15)13-6-3-2-4-7-13/h2-4,6-9,12,18H,5,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3234 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -4.67263	SlogP: 2.5447	Reactive groups: 0

Topological Properties
Globularity: 0.0555152	Sterimol/B1: 1.969	Sterimol/B2: 2.57015	Sterimol/B3: 5.03527
Sterimol/B4: 9.47038	Sterimol/L: 17.5475

Surface and Volume Properties
Accessible surface: 616.228	Positive charged surface: 388.205	Negative charged surface: 228.022	Volume: 317.125
Hydrophobic surface: 488.864	Hydrophilic surface: 127.364

Pharmacophoric Properties
Hydrogen bond donors: 3	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.