MMsINC Database Search


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MMsINC code: MMs02713265

Type: Ionized
Formula: C₁₄H₁₂NO₅S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc(OC)ccc1

InChI:

InChI=1/C14H13NO5S/c1-20-12-3-2-4-13(9-12)21(18,19)15-11-7-5-10(6-8-11)14(16)17/h2-9,15H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9996 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.32695	SlogP: 0.8595	Reactive groups: 0

Topological Properties
Globularity: 0.17731	Sterimol/B1: 3.27259	Sterimol/B2: 3.77148	Sterimol/B3: 4.8609
Sterimol/B4: 6.9909	Sterimol/L: 13.9991

Surface and Volume Properties
Accessible surface: 499.207	Positive charged surface: 259.423	Negative charged surface: 239.784	Volume: 264.125
Hydrophobic surface: 312.765	Hydrophilic surface: 186.442

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

search links for this molecule:

Parent related molecule:

MMs02713264
PUBCHEM-ZINC00613118