MMsINC Database Search


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MMsINC code: MMs02739883

Type: Neutral
Formula: C₁₉H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)-c1oc2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C19H14N2O4S/c22-17-12-13(21-26(23,24)14-6-2-1-3-7-14)10-11-15(17)19-20-16-8-4-5-9-18(16)25-19/h1-12,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0463 kcal/mol

Physical Properties
Molecular Weight: 366.397 g/mol	logS: -6.00044	SlogP: 4.0012	Reactive groups: 0

Topological Properties
Globularity: 0.105213	Sterimol/B1: 2.51061	Sterimol/B2: 3.77153	Sterimol/B3: 4.4514
Sterimol/B4: 7.05704	Sterimol/L: 16.5668

Surface and Volume Properties
Accessible surface: 588.457	Positive charged surface: 318.09	Negative charged surface: 270.367	Volume: 320.25
Hydrophobic surface: 434.872	Hydrophilic surface: 153.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.