MMsINC Database Search


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MMsINC code: MMs01948449

Type: Neutral
Formula: C₁₆H₁₆FN₃O₃S

SMILES:

S(=O)(=O)(Nc1cc2ncn(c2cc1)CC)c1cc(F)c(OC)cc1

InChI:

InChI=1/C16H16FN3O3S/c1-3-20-10-18-14-8-11(4-6-15(14)20)19-24(21,22)12-5-7-16(23-2)13(17)9-12/h4-10,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.404 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -4.033	SlogP: 3.2711	Reactive groups: 0

Topological Properties
Globularity: 0.104995	Sterimol/B1: 3.14524	Sterimol/B2: 4.34302	Sterimol/B3: 4.7152
Sterimol/B4: 6.14546	Sterimol/L: 15.9029

Surface and Volume Properties
Accessible surface: 557.379	Positive charged surface: 347.735	Negative charged surface: 209.644	Volume: 303.125
Hydrophobic surface: 417.699	Hydrophilic surface: 139.68

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.