MMsINC Database Search


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MMsINC code: MMs01646290

Type: Neutral
Formula: C₂₀H₂₇N₃O₂S

SMILES:

S(=O)(=O)(N(C(C)C)C(C)C)c1ccc(nc1)N1CCc2c(C1)cccc2

InChI:

InChI=1/C20H27N3O2S/c1-15(2)23(16(3)4)26(24,25)19-9-10-20(21-13-19)22-12-11-17-7-5-6-8-18(17)14-22/h5-10,13,15-16H,11-12,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.323 kcal/mol

Physical Properties
Molecular Weight: 373.521 g/mol	logS: -3.53958	SlogP: 3.71817	Reactive groups: 0

Topological Properties
Globularity: 0.0600137	Sterimol/B1: 2.39945	Sterimol/B2: 3.59579	Sterimol/B3: 4.51977
Sterimol/B4: 6.09598	Sterimol/L: 17.8724

Surface and Volume Properties
Accessible surface: 612.731	Positive charged surface: 389.017	Negative charged surface: 223.714	Volume: 363.75
Hydrophobic surface: 480.929	Hydrophilic surface: 131.802

Pharmacophoric Properties
Hydrogen bond donors: 0	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.