MMsINC Database Search


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MMsINC code: MMs01938216

Type: Neutral
Formula: C₁₉H₁₇FN₄O₂S

SMILES:

S(=O)(=O)(Nc1nn(c2nc3c(cc12)cccc3)CCC)c1ccc(F)cc1

InChI:

InChI=1/C19H17FN4O2S/c1-2-11-24-19-16(12-13-5-3-4-6-17(13)21-19)18(22-24)23-27(25,26)15-9-7-14(20)8-10-15/h3-10,12H,2,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6604 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -6.18427	SlogP: 4.2008	Reactive groups: 0

Topological Properties
Globularity: 0.105522	Sterimol/B1: 1.969	Sterimol/B2: 4.00571	Sterimol/B3: 4.69444
Sterimol/B4: 10.084	Sterimol/L: 15.4287

Surface and Volume Properties
Accessible surface: 602.412	Positive charged surface: 318.39	Negative charged surface: 273.173	Volume: 339.125
Hydrophobic surface: 477.323	Hydrophilic surface: 125.089

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.