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MMsINC code: MMs01063724

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccc(C)c1C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7238 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.05982	SlogP: 4.46428	Reactive groups: 0

Topological Properties
Globularity: 0.184315	Sterimol/B1: 2.31391	Sterimol/B2: 2.64266	Sterimol/B3: 6.49546
Sterimol/B4: 8.05806	Sterimol/L: 14.1933

Surface and Volume Properties
Accessible surface: 577.044	Positive charged surface: 359.096	Negative charged surface: 213.377	Volume: 334.25
Hydrophobic surface: 473.082	Hydrophilic surface: 103.962

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.