MMsINC Database Search


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MMsINC code: MMs01388391

Type: Ionized
Formula: C₁₉H₁₄NO₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1Oc1ccccc1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C19H15NO5S/c21-19(22)14-7-6-10-16(13-14)26(23,24)20-17-11-4-5-12-18(17)25-15-8-2-1-3-9-15/h1-13,20H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.311 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -5.05928	SlogP: 2.6432	Reactive groups: 0

Topological Properties
Globularity: 0.211831	Sterimol/B1: 4.22116	Sterimol/B2: 4.46429	Sterimol/B3: 5.86059
Sterimol/B4: 6.34234	Sterimol/L: 15.007

Surface and Volume Properties
Accessible surface: 570.574	Positive charged surface: 266.93	Negative charged surface: 303.645	Volume: 325.625
Hydrophobic surface: 408.064	Hydrophilic surface: 162.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01388390
ENAMINE-ZINC03349137