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ASINEX-ZINC00794188

MMsINC code: MMs00166110

Type: Ionized
Formula: C₂₀H₂₇N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1

InChI:

InChI=1/C20H28N2O5S/c23-19(17-7-3-4-8-18(17)20(24)25)21-15-9-11-16(12-10-15)28(26,27)22-13-5-1-2-6-14-22/h9-12,17-18H,1-8,13-14H2,(H,21,23)(H,24,25)/p-1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2023 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.511 g/mol	logS: -3.80852	SlogP: 1.7461	Reactive groups: 0

Topological Properties
Globularity: 0.0485353	Sterimol/B1: 3.44714	Sterimol/B2: 3.68944	Sterimol/B3: 4.68778
Sterimol/B4: 5.85858	Sterimol/L: 19.1412

Surface and Volume Properties
Accessible surface: 639.067	Positive charged surface: 416.299	Negative charged surface: 222.768	Volume: 375.75
Hydrophobic surface: 491.449	Hydrophilic surface: 147.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00166109
ASINEX-ZINC00794188