MMsINC Database Search


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MMsINC code: MMs00172587

Type: Neutral
Formula: C₁₆H₁₆FN₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1cccnc1

InChI:

InChI=1/C16H16FN3O4S/c17-14-4-3-12(16(21)19-13-2-1-5-18-11-13)10-15(14)25(22,23)20-6-8-24-9-7-20/h1-5,10-11H,6-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3599 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -2.59675	SlogP: 1.4939	Reactive groups: 0

Topological Properties
Globularity: 0.0479347	Sterimol/B1: 2.81411	Sterimol/B2: 3.56468	Sterimol/B3: 4.1633
Sterimol/B4: 6.61396	Sterimol/L: 18.0157

Surface and Volume Properties
Accessible surface: 569.487	Positive charged surface: 374.692	Negative charged surface: 194.795	Volume: 308.625
Hydrophobic surface: 447.655	Hydrophilic surface: 121.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.