MMsINC Database Search


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MMsINC code: MMs00881428

Type: Neutral
Formula: C₂₂H₁₉NO₃S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CCOc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C22H19NO3S/c1-25-16-8-10-17(11-9-16)26-13-12-23-15-19(18-5-2-3-6-20(18)23)22(24)21-7-4-14-27-21/h2-11,14-15H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.255 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -5.34337	SlogP: 5.2878	Reactive groups: 0

Topological Properties
Globularity: 0.103828	Sterimol/B1: 1.969	Sterimol/B2: 5.47682	Sterimol/B3: 6.64436
Sterimol/B4: 7.79677	Sterimol/L: 17.4418

Surface and Volume Properties
Accessible surface: 657.883	Positive charged surface: 365.227	Negative charged surface: 287.084	Volume: 357.875
Hydrophobic surface: 599.345	Hydrophilic surface: 58.538

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.