MMsINC Database Search


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MMsINC code: MMs02652385

Type: Neutral
Formula: C₂₀H₂₁NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc2c(c1CC)c(ccc2)CC

InChI:

InChI=1/C20H21NO2S/c1-3-15-9-8-10-16-13-14-19(18(4-2)20(15)16)24(22,23)21-17-11-6-5-7-12-17/h5-14,21H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.735 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -6.58943	SlogP: 4.76534	Reactive groups: 0

Topological Properties
Globularity: 0.18506	Sterimol/B1: 2.55856	Sterimol/B2: 3.7553	Sterimol/B3: 4.54035
Sterimol/B4: 7.49075	Sterimol/L: 13.7368

Surface and Volume Properties
Accessible surface: 534.439	Positive charged surface: 282.256	Negative charged surface: 245.626	Volume: 320.5
Hydrophobic surface: 428.44	Hydrophilic surface: 105.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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.