MMsINC Database Search


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MMsINC code: MMs01233983

Type: Neutral
Formula: C₂₀H₂₁NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(CC)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H21NO2S/c1-3-15(2)16-8-11-19(12-9-16)21-24(22,23)20-13-10-17-6-4-5-7-18(17)14-20/h4-15,21H,3H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2594 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -6.94418	SlogP: 5.1541	Reactive groups: 0

Topological Properties
Globularity: 0.103339	Sterimol/B1: 2.5381	Sterimol/B2: 3.87648	Sterimol/B3: 4.20084
Sterimol/B4: 8.26921	Sterimol/L: 15.4781

Surface and Volume Properties
Accessible surface: 581.398	Positive charged surface: 326.604	Negative charged surface: 244.806	Volume: 329.5
Hydrophobic surface: 459.91	Hydrophilic surface: 121.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.