MMsINC Database Search


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MMsINC code: MMs00071920

Type: Ionized
Formula: C₁₈H₁₄NO₄S-

SMILES:

S(C1CC(=O)N(Cc2ccccc2)C1=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H15NO4S/c20-16-10-15(24-14-9-5-4-8-13(14)18(22)23)17(21)19(16)11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8587 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.88868	SlogP: 1.7363	Reactive groups: 0

Topological Properties
Globularity: 0.157859	Sterimol/B1: 3.09208	Sterimol/B2: 3.15397	Sterimol/B3: 5.86447
Sterimol/B4: 6.72486	Sterimol/L: 14.4808

Surface and Volume Properties
Accessible surface: 541.886	Positive charged surface: 268.291	Negative charged surface: 273.595	Volume: 307.75
Hydrophobic surface: 401.304	Hydrophilic surface: 140.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00071919
ASINEX-ZINC00084337