MMsINC Database Search


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MMsINC code: MMs01063749

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H22N2O2S/c1-13-7-8-14(2)20(11-13)22-25(23,24)15-9-10-19-17(12-15)16-5-3-4-6-18(16)21-19/h7-12,21-22H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0786 kcal/mol

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

Topological Properties
Globularity: 0.171987	Sterimol/B1: 2.43141	Sterimol/B2: 3.80252	Sterimol/B3: 5.32354
Sterimol/B4: 9.25566	Sterimol/L: 14.1915

Surface and Volume Properties
Accessible surface: 573.495	Positive charged surface: 348.562	Negative charged surface: 220.649	Volume: 335.625
Hydrophobic surface: 470.294	Hydrophilic surface: 103.201

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.