MMsINC Database Search


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MMsINC code: MMs00289197

Type: Ionized
Formula: C₁₄H₁₂NO₅S-

SMILES:

s1cccc1C(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-]

InChI:

InChI=1/C14H13NO5S/c1-19-10-6-8(14(17)18)9(7-11(10)20-2)15-13(16)12-4-3-5-21-12/h3-7H,1-2H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2252 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.49215	SlogP: 1.3811	Reactive groups: 0

Topological Properties
Globularity: 0.00750305	Sterimol/B1: 2.38998	Sterimol/B2: 2.39198	Sterimol/B3: 4.45985
Sterimol/B4: 6.92373	Sterimol/L: 16.0905

Surface and Volume Properties
Accessible surface: 515.588	Positive charged surface: 303.867	Negative charged surface: 211.72	Volume: 267.75
Hydrophobic surface: 393.973	Hydrophilic surface: 121.615

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

MMs00289196
ASINEX-ZINC03628200