MMsINC Database Search


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MMsINC code: MMs01435407

Type: Tautomer
Formula: C₁₆H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(nc1)N(C)C1CCCCC1

InChI:

InChI=1/C16H25N3O3S/c1-18(14-5-3-2-4-6-14)16-8-7-15(13-17-16)23(20,21)19-9-11-22-12-10-19/h7-8,13-14H,2-6,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0443 kcal/mol

Physical Properties
Molecular Weight: 339.46 g/mol	logS: -2.04159	SlogP: 1.8714	Reactive groups: 0

Topological Properties
Globularity: 0.0703224	Sterimol/B1: 2.07653	Sterimol/B2: 3.14124	Sterimol/B3: 4.8721
Sterimol/B4: 6.84435	Sterimol/L: 16.2759

Surface and Volume Properties
Accessible surface: 572.526	Positive charged surface: 441.052	Negative charged surface: 131.474	Volume: 319.625
Hydrophobic surface: 496.301	Hydrophilic surface: 76.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01435406
ENAMINE-ZINC03427416