MMsINC Database Search


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MMsINC code: MMs00157096

Type: Ionized
Formula: C₁₉H₂₀NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C19H21NO4S/c21-19(22)16-7-4-8-17(13-16)20-25(23,24)18-11-9-15(10-12-18)14-5-2-1-3-6-14/h4,7-14,20H,1-3,5-6H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0116 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -6.22455	SlogP: 2.8986	Reactive groups: 0

Topological Properties
Globularity: 0.121123	Sterimol/B1: 2.4323	Sterimol/B2: 5.06886	Sterimol/B3: 5.38296
Sterimol/B4: 6.78659	Sterimol/L: 14.325

Surface and Volume Properties
Accessible surface: 572.487	Positive charged surface: 324.974	Negative charged surface: 247.514	Volume: 332.25
Hydrophobic surface: 406.344	Hydrophilic surface: 166.143

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00157095
ASINEX-ZINC00754853