MMsINC Database Search


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MMsINC code: MMs02601336

Type: Neutral
Formula: C₁₉H₁₄N₂O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc2c3c(cccc3c1)C(=O)NC2=O

InChI:

InChI=1/C19H14N2O4S/c22-18-15-8-4-7-13-9-14(10-16(17(13)15)19(23)21-18)26(24,25)20-11-12-5-2-1-3-6-12/h1-10,20H,11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.952 kcal/mol

Physical Properties
Molecular Weight: 366.397 g/mol	logS: -5.52448	SlogP: 2.4683	Reactive groups: 0

Topological Properties
Globularity: 0.122741	Sterimol/B1: 3.03703	Sterimol/B2: 4.64083	Sterimol/B3: 5.4478
Sterimol/B4: 6.28779	Sterimol/L: 16.0773

Surface and Volume Properties
Accessible surface: 586.317	Positive charged surface: 281.41	Negative charged surface: 291.932	Volume: 316.875
Hydrophobic surface: 381.893	Hydrophilic surface: 204.424

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.