MMsINC Database Search


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MMsINC code: MMs00529708

Type: Neutral
Formula: C₁₉H₁₉NO₄S

SMILES:

S(=O)(=O)(NCCOc1ccccc1)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C19H19NO4S/c1-23-18-11-12-19(17-10-6-5-9-16(17)18)25(21,22)20-13-14-24-15-7-3-2-4-8-15/h2-12,20H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8164 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -4.99584	SlogP: 3.2057	Reactive groups: 0

Topological Properties
Globularity: 0.0978987	Sterimol/B1: 2.1061	Sterimol/B2: 4.3718	Sterimol/B3: 6.17741
Sterimol/B4: 7.10207	Sterimol/L: 17.4826

Surface and Volume Properties
Accessible surface: 612.996	Positive charged surface: 363.12	Negative charged surface: 241.153	Volume: 327.75
Hydrophobic surface: 533.628	Hydrophilic surface: 79.368

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.