MMsINC Database Search


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MMsINC code: MMs02199203

Type: Ionized
Formula: C₁₅H₁₆NO₃S-

SMILES:

S(=O)(=O)([O-])c1cc(ccc1)CN(CC)c1ccccc1

InChI:

InChI=1/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)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)=62.8078 kcal/mol

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

Topological Properties
Globularity: 0.129479	Sterimol/B1: 2.37499	Sterimol/B2: 3.57706	Sterimol/B3: 3.91007
Sterimol/B4: 7.89537	Sterimol/L: 14.7214

Surface and Volume Properties
Accessible surface: 517.274	Positive charged surface: 255.918	Negative charged surface: 261.356	Volume: 273.25
Hydrophobic surface: 369.611	Hydrophilic surface: 147.663

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:

MMs02199202
NANOSIN-ZINC01847916