MMsINC Database Search


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MMsINC code: MMs02288431

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(O)(=O)(=O)c1ccc(cc1)CN(CC)c1cc(ccc1)C

InChI:

InChI=1/C16H19NO3S/c1-3-17(15-6-4-5-13(2)11-15)12-14-7-9-16(10-8-14)21(18,19)20/h4-11H,3,12H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2981 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.93139	SlogP: 2.96892	Reactive groups: 0

Topological Properties
Globularity: 0.11933	Sterimol/B1: 2.30711	Sterimol/B2: 3.61785	Sterimol/B3: 4.12185
Sterimol/B4: 7.87287	Sterimol/L: 15.4494

Surface and Volume Properties
Accessible surface: 532.542	Positive charged surface: 290.704	Negative charged surface: 241.838	Volume: 290.125
Hydrophobic surface: 375.469	Hydrophilic surface: 157.073

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02288432
NCID-ZINC01648166