MMsINC Database Search


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MMsINC code: MMs00913788

Type: Neutral
Formula: C₂₂H₁₉NO₂S

SMILES:

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

InChI:

InChI=1/C22H19NO2S/c1-16-8-10-17(11-9-16)25-13-12-23-15-19(18-5-2-3-6-20(18)23)22(24)21-7-4-14-26-21/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)=101.469 kcal/mol

Physical Properties
Molecular Weight: 361.465 g/mol	logS: -5.76691	SlogP: 5.58762	Reactive groups: 0

Topological Properties
Globularity: 0.0774547	Sterimol/B1: 2.44447	Sterimol/B2: 5.45833	Sterimol/B3: 5.4734
Sterimol/B4: 7.81777	Sterimol/L: 17.2126

Surface and Volume Properties
Accessible surface: 640.768	Positive charged surface: 330.409	Negative charged surface: 304.326	Volume: 351.5
Hydrophobic surface: 594.372	Hydrophilic surface: 46.396

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.