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MMsINC code: MMs02021834

Type: Neutral
Formula: C₁₈H₂₅N₃O₂S₂

SMILES:

s1cccc1C(N1CCN(CC1)C)C(NS(=O)(=O)c1ccccc1)C

InChI:

InChI=1/C18H25N3O2S2/c1-15(19-25(22,23)16-7-4-3-5-8-16)18(17-9-6-14-24-17)21-12-10-20(2)11-13-21/h3-9,14-15,18-19H,10-13H2,1-2H3/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6251 kcal/mol

Physical Properties
Molecular Weight: 379.549 g/mol	logS: -3.06926	SlogP: 2.4991	Reactive groups: 0

Topological Properties
Globularity: 0.119892	Sterimol/B1: 3.05443	Sterimol/B2: 5.03855	Sterimol/B3: 5.51742
Sterimol/B4: 7.14993	Sterimol/L: 15.4553

Surface and Volume Properties
Accessible surface: 598.573	Positive charged surface: 377.091	Negative charged surface: 221.482	Volume: 354.5
Hydrophobic surface: 515.338	Hydrophilic surface: 83.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02021835
IFLAB-ZINC04139541