MMsINC Database Search


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MMsINC code: MMs03831860

Type: Neutral
Formula: C₂₀H₂₁NO₂S

SMILES:

S(=O)(=O)(N(CCCC)c1ccccc1)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0246 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -6.04438	SlogP: 4.8352	Reactive groups: 0

Topological Properties
Globularity: 0.157822	Sterimol/B1: 2.39983	Sterimol/B2: 2.56392	Sterimol/B3: 6.51542
Sterimol/B4: 8.6638	Sterimol/L: 15.2402

Surface and Volume Properties
Accessible surface: 575.307	Positive charged surface: 310.256	Negative charged surface: 255.364	Volume: 331.625
Hydrophobic surface: 496.807	Hydrophilic surface: 78.5

Pharmacophoric Properties
Hydrogen bond donors: 0	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.