MMsINC Database Search


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MMsINC code: MMs02305861

Type: Neutral
Formula: C₁₇H₁₃NO₅S

SMILES:

S(O)(=O)(=O)c1cc(O)c2c(cc(NC(=O)c3ccccc3)cc2)c1

InChI:

InChI=1/C17H13NO5S/c19-16-10-14(24(21,22)23)9-12-8-13(6-7-15(12)16)18-17(20)11-4-2-1-3-5-11/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)=76.1687 kcal/mol

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

Topological Properties
Globularity: 0.0222954	Sterimol/B1: 2.7152	Sterimol/B2: 3.23501	Sterimol/B3: 3.86128
Sterimol/B4: 5.70557	Sterimol/L: 17.7769

Surface and Volume Properties
Accessible surface: 551.888	Positive charged surface: 260.197	Negative charged surface: 283.3	Volume: 290.375
Hydrophobic surface: 351.54	Hydrophilic surface: 200.348

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

MMs02305862
NCID-ZINC01669796