MMsINC Database Search


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MMsINC code: MMs00406715

Type: Neutral
Formula: C₁₅H₁₉N₃O₅S

SMILES:

S1(=O)(=O)N(CC(=O)NCCN2CCOCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C15H19N3O5S/c19-14(16-5-6-17-7-9-23-10-8-17)11-18-15(20)12-3-1-2-4-13(12)24(18,21)22/h1-4H,5-11H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1597 kcal/mol

Physical Properties
Molecular Weight: 353.399 g/mol	logS: -2.18841	SlogP: -0.7205	Reactive groups: 0

Topological Properties
Globularity: 0.056541	Sterimol/B1: 2.69432	Sterimol/B2: 3.66521	Sterimol/B3: 4.76808
Sterimol/B4: 5.83022	Sterimol/L: 18.7246

Surface and Volume Properties
Accessible surface: 591.478	Positive charged surface: 391.481	Negative charged surface: 199.998	Volume: 304.75
Hydrophobic surface: 428.235	Hydrophilic surface: 163.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00406716
ASINEX-ZINC04941327