MMsINC Database Search


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MMsINC code: MMs02204686

Type: Neutral
Formula: C₁₆H₁₃NO₇S

SMILES:

S(=O)(=O)(CC(O)=O)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H13NO7S/c18-14(19)9-25(23,24)11-5-3-4-10(8-11)15(20)17-13-7-2-1-6-12(13)16(21)22/h1-8H,9H2,(H,17,20)(H,18,19)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3148 kcal/mol

Physical Properties
Molecular Weight: 363.346 g/mol	logS: -3.4608	SlogP: 1.4954	Reactive groups: 0

Topological Properties
Globularity: 0.0236383	Sterimol/B1: 2.79586	Sterimol/B2: 3.13035	Sterimol/B3: 3.88053
Sterimol/B4: 7.22937	Sterimol/L: 17.1993

Surface and Volume Properties
Accessible surface: 565.916	Positive charged surface: 292.039	Negative charged surface: 273.877	Volume: 296.625
Hydrophobic surface: 300.304	Hydrophilic surface: 265.612

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs02204687
NANOSIN-ZINC04256513