MMsINC Database Search


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MMsINC code: MMs01869217

Type: Ionized
Formula: C₁₉H₂₀NO₄S-

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H21NO4S/c21-19(22)17-6-8-18(9-7-17)25(23,24)20-12-10-16(11-13-20)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3265 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -4.29982	SlogP: 1.69347	Reactive groups: 0

Topological Properties
Globularity: 0.162001	Sterimol/B1: 3.87021	Sterimol/B2: 4.36104	Sterimol/B3: 4.92813
Sterimol/B4: 6.33177	Sterimol/L: 14.4709

Surface and Volume Properties
Accessible surface: 569.496	Positive charged surface: 308.122	Negative charged surface: 261.374	Volume: 333.625
Hydrophobic surface: 418.633	Hydrophilic surface: 150.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01869216
IBS-ZINC02456010