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ASINEX-ZINC06680739

MMsINC code: MMs00444465

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C18H20N2O5S2/c21-17(19-15-8-4-3-7-14(15)18(22)23)16-11-13(12-26-16)27(24,25)20-9-5-1-2-6-10-20/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3547 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.499 g/mol	logS: -4.00042	SlogP: 3.2633	Reactive groups: 0

Topological Properties
Globularity: 0.0472573	Sterimol/B1: 3.15984	Sterimol/B2: 3.20495	Sterimol/B3: 4.6203
Sterimol/B4: 6.32377	Sterimol/L: 18.1801

Surface and Volume Properties
Accessible surface: 619.591	Positive charged surface: 347.14	Negative charged surface: 272.451	Volume: 347.5
Hydrophobic surface: 454.606	Hydrophilic surface: 164.985

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00444466
ASINEX-ZINC06680739