MMsINC Database Search


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MMsINC code: MMs03249986

Type: Neutral
Formula: C₂₀H₁₃NO₅S

SMILES:

S(Oc1cc2O\C(=C\c3ccncc3)\C(=O)c2cc1)(=O)(=O)c1ccccc1

InChI:

InChI=1/C20H13NO5S/c22-20-17-7-6-15(26-27(23,24)16-4-2-1-3-5-16)13-18(17)25-19(20)12-14-8-10-21-11-9-14/h1-13H/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.709 kcal/mol

Physical Properties
Molecular Weight: 379.392 g/mol	logS: -5.38768	SlogP: 3.4655	Reactive groups: 1

Topological Properties
Globularity: 0.0579243	Sterimol/B1: 2.46012	Sterimol/B2: 2.9232	Sterimol/B3: 3.90061
Sterimol/B4: 9.38215	Sterimol/L: 15.739

Surface and Volume Properties
Accessible surface: 586.443	Positive charged surface: 315.406	Negative charged surface: 271.037	Volume: 326.625
Hydrophobic surface: 453.753	Hydrophilic surface: 132.69

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.