MMsINC Database Search


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MMsINC code: MMs00882374

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(nc1)cccc2)c1ccc(cc1)CCCCC

InChI:

InChI=1/C20H22N2O2S/c1-2-3-4-7-16-10-12-19(13-11-16)25(23,24)22-18-14-17-8-5-6-9-20(17)21-15-18/h5-6,8-15,22H,2-4,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.13 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -6.17006	SlogP: 4.76827	Reactive groups: 0

Topological Properties
Globularity: 0.0650244	Sterimol/B1: 3.22737	Sterimol/B2: 3.98207	Sterimol/B3: 4.50853
Sterimol/B4: 7.52851	Sterimol/L: 17.4918

Surface and Volume Properties
Accessible surface: 627.665	Positive charged surface: 389.067	Negative charged surface: 235	Volume: 345.25
Hydrophobic surface: 501.594	Hydrophilic surface: 126.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.