MMsINC Database Search


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MMsINC code: MMs01228996

Type: Neutral
Formula: C₂₀H₂₁NO₂S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1953 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -6.94418	SlogP: 4.9381	Reactive groups: 0

Topological Properties
Globularity: 0.224315	Sterimol/B1: 4.09882	Sterimol/B2: 4.88552	Sterimol/B3: 5.38599
Sterimol/B4: 5.60282	Sterimol/L: 13.8288

Surface and Volume Properties
Accessible surface: 567.21	Positive charged surface: 308.636	Negative charged surface: 250.724	Volume: 327.375
Hydrophobic surface: 441.776	Hydrophilic surface: 125.434

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.