MMsINC Database Search


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MMsINC code: MMs01063770

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)CC)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H22N2O2S/c1-2-14-6-5-7-15(12-14)22-25(23,24)16-10-11-20-18(13-16)17-8-3-4-9-19(17)21-20/h5-7,10-13,21-22H,2-4,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5849 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.41457	SlogP: 4.40981	Reactive groups: 0

Topological Properties
Globularity: 0.181184	Sterimol/B1: 2.41448	Sterimol/B2: 2.43175	Sterimol/B3: 5.91564
Sterimol/B4: 8.38023	Sterimol/L: 14.4758

Surface and Volume Properties
Accessible surface: 593.877	Positive charged surface: 387.204	Negative charged surface: 201.809	Volume: 337.75
Hydrophobic surface: 461.595	Hydrophilic surface: 132.282

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.