MMsINC Database Search


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MMsINC code: MMs00085858

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C19H19NO3S/c1-23-18-11-12-19(17-10-6-5-9-16(17)18)24(21,22)20-14-13-15-7-3-2-4-8-15/h2-12,20H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6769 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -4.98049	SlogP: 3.36937	Reactive groups: 0

Topological Properties
Globularity: 0.186585	Sterimol/B1: 2.05176	Sterimol/B2: 4.44894	Sterimol/B3: 5.11101
Sterimol/B4: 8.46249	Sterimol/L: 14.3908

Surface and Volume Properties
Accessible surface: 583.783	Positive charged surface: 339.963	Negative charged surface: 236.644	Volume: 321.125
Hydrophobic surface: 504.53	Hydrophilic surface: 79.253

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.