MMsINC Database Search


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MMsINC code: MMs00531250

Type: Neutral
Formula: C₁₆H₁₃NO₅S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C16H13NO5S/c18-14(17-11-5-3-4-10(8-11)15(19)20)9-23-13-7-2-1-6-12(13)16(21)22/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3876 kcal/mol

Physical Properties
Molecular Weight: 331.348 g/mol	logS: -4.34151	SlogP: 2.8138	Reactive groups: 0

Topological Properties
Globularity: 0.0178293	Sterimol/B1: 2.37872	Sterimol/B2: 3.22585	Sterimol/B3: 3.30691
Sterimol/B4: 6.27683	Sterimol/L: 16.645

Surface and Volume Properties
Accessible surface: 552.421	Positive charged surface: 306.445	Negative charged surface: 245.976	Volume: 285.5
Hydrophobic surface: 305.924	Hydrophilic surface: 246.497

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

MMs00531251
CHEMBLOCK-ZINC02339132