MMsINC Database Search


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MMsINC code: MMs01289429

Type: Neutral
Formula: C₁₉H₁₉NO₄S

SMILES:

S(=O)(=O)(NCCOc1ccc(OC)cc1)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2101 kcal/mol

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

Topological Properties
Globularity: 0.0822518	Sterimol/B1: 3.63106	Sterimol/B2: 3.88476	Sterimol/B3: 5.28055
Sterimol/B4: 5.74786	Sterimol/L: 19.2672

Surface and Volume Properties
Accessible surface: 631.798	Positive charged surface: 365.234	Negative charged surface: 255.014	Volume: 329
Hydrophobic surface: 537.447	Hydrophilic surface: 94.351

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.