MMsINC Database Search


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MMsINC code: MMs02137071

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

S(=O)(=O)(N1CCC(=CC1)c1ccccc1)c1cc2CCOc2cc1

InChI:

InChI=1/C19H19NO3S/c21-24(22,18-6-7-19-17(14-18)10-13-23-19)20-11-8-16(9-12-20)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)=56.5316 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -3.84676	SlogP: 3.09947	Reactive groups: 0

Topological Properties
Globularity: 0.159183	Sterimol/B1: 2.56037	Sterimol/B2: 3.88018	Sterimol/B3: 4.25711
Sterimol/B4: 8.13268	Sterimol/L: 15.0647

Surface and Volume Properties
Accessible surface: 562.443	Positive charged surface: 353.125	Negative charged surface: 209.318	Volume: 319.25
Hydrophobic surface: 477.681	Hydrophilic surface: 84.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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.