MMsINC Database Search


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MMsINC code: MMs00963910

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)NCC1CCC(CC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C20H26N2O3S2/c23-20(21-13-12-16-5-2-1-3-6-16)18-10-8-17(9-11-18)15-22-27(24,25)19-7-4-14-26-19/h1-7,14,17-18,22H,8-13,15H2,(H,21,23)/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.394 kcal/mol

Physical Properties
Molecular Weight: 406.571 g/mol	logS: -3.97854	SlogP: 3.19167	Reactive groups: 0

Topological Properties
Globularity: 0.0304188	Sterimol/B1: 2.73304	Sterimol/B2: 4.44507	Sterimol/B3: 4.63347
Sterimol/B4: 4.78322	Sterimol/L: 22.6455

Surface and Volume Properties
Accessible surface: 693.557	Positive charged surface: 398.904	Negative charged surface: 294.653	Volume: 380.25
Hydrophobic surface: 577.691	Hydrophilic surface: 115.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.