MMsINC Database Search


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MMsINC code: MMs03806189

Type: Neutral
Formula: C₁₇H₁₃NO₅S

SMILES:

S(O)(=O)(=O)c1c2c(c(NC(=O)c3ccccc3)cc1)c(O)ccc2

InChI:

InChI=1/C17H13NO5S/c19-14-8-4-7-12-15(24(21,22)23)10-9-13(16(12)14)18-17(20)11-5-2-1-3-6-11/h1-10,19H,(H,18,20)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6904 kcal/mol

Physical Properties
Molecular Weight: 343.359 g/mol	logS: -4.92087	SlogP: 2.4787	Reactive groups: 0

Topological Properties
Globularity: 0.0212957	Sterimol/B1: 2.67116	Sterimol/B2: 3.27778	Sterimol/B3: 4.50868
Sterimol/B4: 5.53959	Sterimol/L: 15.744

Surface and Volume Properties
Accessible surface: 529.186	Positive charged surface: 251.542	Negative charged surface: 268.465	Volume: 289.5
Hydrophobic surface: 359.551	Hydrophilic surface: 169.635

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03806190
PUBCHEM-ZINC06578681