MMsINC Database Search


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MMsINC code: MMs00726195

Type: Neutral
Formula: C₂₂H₁₉NO₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CCCOc1ccccc1)cccc2

InChI:

InChI=1/C22H19NO2S/c24-22(21-12-6-15-26-21)19-16-23(20-11-5-4-10-18(19)20)13-7-14-25-17-8-2-1-3-9-17/h1-6,8-12,15-16H,7,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9886 kcal/mol

Physical Properties
Molecular Weight: 361.465 g/mol	logS: -5.49476	SlogP: 5.6693	Reactive groups: 0

Topological Properties
Globularity: 0.0454991	Sterimol/B1: 3.54776	Sterimol/B2: 4.05423	Sterimol/B3: 5.67527
Sterimol/B4: 7.76909	Sterimol/L: 18.1911

Surface and Volume Properties
Accessible surface: 643.239	Positive charged surface: 328.609	Negative charged surface: 308.131	Volume: 349.125
Hydrophobic surface: 593.918	Hydrophilic surface: 49.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.