MMsINC Database Search


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MMsINC code: MMs02173424

Type: Neutral
Formula: C₁₉H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCC(=CC1)c1ccccc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C19H19NO4S/c21-25(22,17-6-7-18-19(14-17)24-13-12-23-18)20-10-8-16(9-11-20)15-4-2-1-3-5-15/h1-8,14H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.895 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -3.86211	SlogP: 2.9358	Reactive groups: 0

Topological Properties
Globularity: 0.149632	Sterimol/B1: 2.39473	Sterimol/B2: 3.98748	Sterimol/B3: 4.093
Sterimol/B4: 8.74329	Sterimol/L: 15.118

Surface and Volume Properties
Accessible surface: 578.279	Positive charged surface: 374.177	Negative charged surface: 204.102	Volume: 326.875
Hydrophobic surface: 487.019	Hydrophilic surface: 91.26

Pharmacophoric Properties
Hydrogen bond donors: 0	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.