MMsINC Database Search


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MMsINC code: MMs03190440

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCC1)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H26N2O3S/c1-2-22(15-20(23)21-18-10-4-3-5-11-18)26(24,25)19-13-12-16-8-6-7-9-17(16)14-19/h6-9,12-14,18H,2-5,10-11,15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6231 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -5.14724	SlogP: 3.2993	Reactive groups: 0

Topological Properties
Globularity: 0.0530677	Sterimol/B1: 2.54937	Sterimol/B2: 2.71785	Sterimol/B3: 5.23273
Sterimol/B4: 7.31394	Sterimol/L: 19.316

Surface and Volume Properties
Accessible surface: 634.279	Positive charged surface: 397.507	Negative charged surface: 227.801	Volume: 360.25
Hydrophobic surface: 527.112	Hydrophilic surface: 107.167

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.