MMsINC Database Search


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MMsINC code: MMs01535241

Type: Neutral
Formula: C₁₄H₁₁NO₄S

SMILES:

S(c1ncccc1C(O)=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H11NO4S/c16-14(17)10-2-1-5-15-13(10)20-9-3-4-11-12(8-9)19-7-6-18-11/h1-5,8H,6-7H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7176 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -3.50226	SlogP: 2.7022	Reactive groups: 0

Topological Properties
Globularity: 0.0946063	Sterimol/B1: 2.4502	Sterimol/B2: 3.66152	Sterimol/B3: 4.05436
Sterimol/B4: 6.25942	Sterimol/L: 14.8702

Surface and Volume Properties
Accessible surface: 488.969	Positive charged surface: 332.749	Negative charged surface: 156.22	Volume: 249.875
Hydrophobic surface: 352.133	Hydrophilic surface: 136.836

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01535242
ENAMINE-ZINC04218314