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MMsINC code: MMs00261441

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCCN(CC)CC)c1c2c3c(ccc2)C(=O)Nc3cc1

InChI:

InChI=1/C17H21N3O3S/c1-3-20(4-2)11-10-18-24(22,23)15-9-8-14-16-12(15)6-5-7-13(16)17(21)19-14/h5-9,18H,3-4,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8107 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.97754	SlogP: 2.0256	Reactive groups: 0

Topological Properties
Globularity: 0.0865519	Sterimol/B1: 3.39091	Sterimol/B2: 4.10878	Sterimol/B3: 5.16353
Sterimol/B4: 5.71032	Sterimol/L: 15.1298

Surface and Volume Properties
Accessible surface: 563.815	Positive charged surface: 339.378	Negative charged surface: 216.597	Volume: 317.625
Hydrophobic surface: 352.54	Hydrophilic surface: 211.275

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00261442
ASINEX-ZINC02055804