MMsINC Database Search


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MMsINC code: MMs01277158

Type: Neutral
Formula: C₁₄H₁₂N₂O₅S

SMILES:

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

InChI:

InChI=1/C14H12N2O5S/c15-13(17)11-6-1-2-7-12(11)16-22(20,21)10-5-3-4-9(8-10)14(18)19/h1-8,16H,(H2,15,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8086 kcal/mol

Physical Properties
Molecular Weight: 320.325 g/mol	logS: -3.26824	SlogP: 1.2845	Reactive groups: 0

Topological Properties
Globularity: 0.303469	Sterimol/B1: 2.46541	Sterimol/B2: 3.86901	Sterimol/B3: 4.96185
Sterimol/B4: 7.23914	Sterimol/L: 11.7727

Surface and Volume Properties
Accessible surface: 490.094	Positive charged surface: 256.161	Negative charged surface: 233.933	Volume: 264
Hydrophobic surface: 237.588	Hydrophilic surface: 252.506

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01277159
ENAMINE-ZINC02653665