MMsINC Database Search


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MMsINC code: MMs02586894

Type: Neutral
Formula: C₁₉H₁₄N₂O₄S

SMILES:

S(=O)(=O)(c1cc2c(Oc3c(cccc3)C2=O)nc1N)c1ccc(cc1)C

InChI:

InChI=1/C19H14N2O4S/c1-11-6-8-12(9-7-11)26(23,24)16-10-14-17(22)13-4-2-3-5-15(13)25-19(14)21-18(16)20/h2-10H,1H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0456 kcal/mol

Physical Properties
Molecular Weight: 366.397 g/mol	logS: -5.53037	SlogP: 3.14172	Reactive groups: 0

Topological Properties
Globularity: 0.0845467	Sterimol/B1: 2.3335	Sterimol/B2: 3.91633	Sterimol/B3: 4.73644
Sterimol/B4: 6.79022	Sterimol/L: 17.7287

Surface and Volume Properties
Accessible surface: 570.221	Positive charged surface: 299.71	Negative charged surface: 270.511	Volume: 315.125
Hydrophobic surface: 400.38	Hydrophilic surface: 169.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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.