MMsINC Database Search


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MMsINC code: MMs00864344

Type: Neutral
Formula: C₁₉H₁₉NO₄S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(=O)C)cc1)c1ccc(cc1)CC

InChI:

InChI=1/C19H19NO4S/c1-4-14-5-8-16(9-6-14)25(22,23)20-15-7-10-18-17(11-15)19(12(2)21)13(3)24-18/h5-11,20H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8219 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -6.10685	SlogP: 4.30699	Reactive groups: 0

Topological Properties
Globularity: 0.164159	Sterimol/B1: 2.62808	Sterimol/B2: 3.3715	Sterimol/B3: 5.1194
Sterimol/B4: 7.67774	Sterimol/L: 15.096

Surface and Volume Properties
Accessible surface: 601.497	Positive charged surface: 325.312	Negative charged surface: 272.337	Volume: 330.75
Hydrophobic surface: 451.995	Hydrophilic surface: 149.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.