MMsINC Database Search


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MMsINC code: MMs01581018

Type: Neutral
Formula: C₁₉H₁₆FN₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1F)c1ccc(cc1)C(=O)Nc1ccc(OC)nc1

InChI:

InChI=1/C19H16FN3O4S/c1-27-18-11-8-14(12-21-18)22-19(24)13-6-9-15(10-7-13)28(25,26)23-17-5-3-2-4-16(17)20/h2-12,23H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7767 kcal/mol

Physical Properties
Molecular Weight: 401.418 g/mol	logS: -4.41519	SlogP: 3.2824	Reactive groups: 0

Topological Properties
Globularity: 0.0497021	Sterimol/B1: 4.02472	Sterimol/B2: 4.05665	Sterimol/B3: 4.19611
Sterimol/B4: 6.56412	Sterimol/L: 17.8526

Surface and Volume Properties
Accessible surface: 630.881	Positive charged surface: 367.175	Negative charged surface: 263.706	Volume: 345.625
Hydrophobic surface: 487.572	Hydrophilic surface: 143.309

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.