MMsINC Database Search


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MMsINC code: MMs01972934

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H19NO3S/c1-13(2)14-7-9-15(10-8-14)24(22,23)20-18-11-12-19(21)17-6-4-3-5-16(17)18/h3-13,20-21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3244 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -6.06701	SlogP: 4.4696	Reactive groups: 0

Topological Properties
Globularity: 0.238193	Sterimol/B1: 3.7797	Sterimol/B2: 4.48655	Sterimol/B3: 5.39861
Sterimol/B4: 6.72526	Sterimol/L: 13.7392

Surface and Volume Properties
Accessible surface: 570.784	Positive charged surface: 316.566	Negative charged surface: 245.301	Volume: 318.875
Hydrophobic surface: 411.188	Hydrophilic surface: 159.596

Pharmacophoric Properties
Hydrogen bond donors: 2	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.