MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02288429

Type: Ionized
Formula: C₁₅H₁₆NO₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(cc1)CN(CC)c1ccccc1

InChI:

InChI=1/C15H17NO3S/c1-2-16(14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9342 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.52899	SlogP: 2.8836	Reactive groups: 0

Topological Properties
Globularity: 0.140993	Sterimol/B1: 2.30351	Sterimol/B2: 2.96293	Sterimol/B3: 4.45832
Sterimol/B4: 7.13622	Sterimol/L: 14.3437

Surface and Volume Properties
Accessible surface: 513.523	Positive charged surface: 257.028	Negative charged surface: 256.495	Volume: 273.375
Hydrophobic surface: 370	Hydrophilic surface: 143.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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:

Parent related molecule:

MMs02288428
NCID-ZINC01648155