MMsINC Database Search


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MMsINC code: MMs03814234

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S(=O)(=O)(NCCc1ccccc1OCC)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H21NO4S/c1-3-23-18-7-5-4-6-16(18)12-13-19-24(21,22)17-10-8-15(9-11-17)14(2)20/h4-11,19H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2711 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -3.74209	SlogP: 2.80887	Reactive groups: 0

Topological Properties
Globularity: 0.141895	Sterimol/B1: 2.27618	Sterimol/B2: 3.68949	Sterimol/B3: 6.08133
Sterimol/B4: 7.58566	Sterimol/L: 15.6538

Surface and Volume Properties
Accessible surface: 617.141	Positive charged surface: 350.11	Negative charged surface: 267.032	Volume: 325.375
Hydrophobic surface: 471.432	Hydrophilic surface: 145.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.