MMsINC Database Search


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MMsINC code: MMs00187174

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C17H19N3O4S/c21-17(19-13-14-3-2-6-18-12-14)15-4-1-5-16(11-15)25(22,23)20-7-9-24-10-8-20/h1-6,11-12H,7-10,13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0451 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -2.24581	SlogP: 1.2989	Reactive groups: 0

Topological Properties
Globularity: 0.0586442	Sterimol/B1: 2.45091	Sterimol/B2: 4.07705	Sterimol/B3: 4.23058
Sterimol/B4: 7.09695	Sterimol/L: 18.3879

Surface and Volume Properties
Accessible surface: 600.573	Positive charged surface: 402.42	Negative charged surface: 198.153	Volume: 323.375
Hydrophobic surface: 473.768	Hydrophilic surface: 126.805

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.