MMsINC Database Search


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MMsINC code: MMs02319537

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CC2(OCCO2)c2c(CC1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H21NO4S/c1-15-6-8-17(9-7-15)25(21,22)20-11-10-16-4-2-3-5-18(16)19(14-20)23-12-13-24-19/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2012 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.21421	SlogP: 2.75309	Reactive groups: 0

Topological Properties
Globularity: 0.0949293	Sterimol/B1: 2.57152	Sterimol/B2: 4.57497	Sterimol/B3: 5.4989
Sterimol/B4: 5.9987	Sterimol/L: 16.2657

Surface and Volume Properties
Accessible surface: 566.514	Positive charged surface: 345.643	Negative charged surface: 220.871	Volume: 330.75
Hydrophobic surface: 508.721	Hydrophilic surface: 57.793

Pharmacophoric Properties
Hydrogen bond donors: 0	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.