MMsINC Database Search


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MMsINC code: MMs02166528

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCC(n2cccc2)CC1)c1ccc(cc1)CCCCC

InChI:

InChI=1/C20H28N2O2S/c1-2-3-4-7-18-8-10-20(11-9-18)25(23,24)22-16-12-19(13-17-22)21-14-5-6-15-21/h5-6,8-11,14-15,19H,2-4,7,12-13,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7479 kcal/mol

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -4.51719	SlogP: 4.34207	Reactive groups: 0

Topological Properties
Globularity: 0.0609819	Sterimol/B1: 3.62326	Sterimol/B2: 3.62582	Sterimol/B3: 5.04193
Sterimol/B4: 6.72446	Sterimol/L: 18.9214

Surface and Volume Properties
Accessible surface: 640.671	Positive charged surface: 419.941	Negative charged surface: 220.73	Volume: 365.875
Hydrophobic surface: 531.282	Hydrophilic surface: 109.389

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.