MMsINC Database Search


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MMsINC code: MMs00983385

Type: Neutral
Formula: C₂₂H₂₁NO₂S

SMILES:

s1c-2c(cc1C(=O)N(CCC)c1cc(ccc1)C)COc1c-2cccc1

InChI:

InChI=1/C22H21NO2S/c1-3-11-23(17-8-6-7-15(2)12-17)22(24)20-13-16-14-25-19-10-5-4-9-18(19)21(16)26-20/h4-10,12-13H,3,11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.739 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -6.62641	SlogP: 5.93912	Reactive groups: 0

Topological Properties
Globularity: 0.0216056	Sterimol/B1: 2.15577	Sterimol/B2: 2.43124	Sterimol/B3: 3.11788
Sterimol/B4: 8.64934	Sterimol/L: 17.9439

Surface and Volume Properties
Accessible surface: 602.787	Positive charged surface: 359.899	Negative charged surface: 242.887	Volume: 348.125
Hydrophobic surface: 534.532	Hydrophilic surface: 68.255

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.