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MMsINC code: MMs00417554

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)CN2CCCC2)cc1

InChI:

InChI=1/C20H25N3O3S/c1-22(15-17-7-3-2-4-8-17)27(25,26)19-11-9-18(10-12-19)21-20(24)16-23-13-5-6-14-23/h2-4,7-12H,5-6,13-16H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.726 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.7187	SlogP: 2.808	Reactive groups: 0

Topological Properties
Globularity: 0.0564429	Sterimol/B1: 2.08312	Sterimol/B2: 3.8769	Sterimol/B3: 5.87754
Sterimol/B4: 6.093	Sterimol/L: 20.2508

Surface and Volume Properties
Accessible surface: 663.284	Positive charged surface: 449.271	Negative charged surface: 214.014	Volume: 370.375
Hydrophobic surface: 571.623	Hydrophilic surface: 91.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00417555
ASINEX-ZINC04968569