MMsINC Database Search


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MMsINC code: MMs02798570

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1-c1oc(cc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H18N2O4S/c1-13-7-12-19(25-13)17-5-3-4-6-18(17)21-26(23,24)16-10-8-15(9-11-16)20-14(2)22/h3-12,21H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.567 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -5.56339	SlogP: 4.01422	Reactive groups: 0

Topological Properties
Globularity: 0.180861	Sterimol/B1: 2.49809	Sterimol/B2: 4.6667	Sterimol/B3: 4.91929
Sterimol/B4: 9.31283	Sterimol/L: 16.2484

Surface and Volume Properties
Accessible surface: 610.62	Positive charged surface: 331.557	Negative charged surface: 279.062	Volume: 332.25
Hydrophobic surface: 483.572	Hydrophilic surface: 127.048

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.