MMsINC Database Search


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MMsINC code: MMs00256452

Type: Ionized
Formula: C₁₅H₁₈NO₅S-

SMILES:

S(=O)(=O)([O-])N(CC(O)COc1cc2c(cc1)cccc2)CC

InChI:

InChI=1/C15H19NO5S/c1-2-16(22(18,19)20)10-14(17)11-21-15-8-7-12-5-3-4-6-13(12)9-15/h3-9,14,17H,2,10-11H2,1H3,(H,18,19,20)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8376 kcal/mol

Physical Properties
Molecular Weight: 324.377 g/mol	logS: -3.30275	SlogP: 1.3616	Reactive groups: 0

Topological Properties
Globularity: 0.0302365	Sterimol/B1: 2.91518	Sterimol/B2: 3.24911	Sterimol/B3: 4.09893
Sterimol/B4: 5.52695	Sterimol/L: 17.5467

Surface and Volume Properties
Accessible surface: 554.264	Positive charged surface: 293.242	Negative charged surface: 250.26	Volume: 290.375
Hydrophobic surface: 400.589	Hydrophilic surface: 153.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs00256451
ASINEX-ZINC01760613