MMsINC Database Search


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MMsINC code: MMs01869057

Type: Neutral
Formula: C₁₉H₁₅FN₄S

SMILES:

S(Cc1cc(F)ccc1)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C19H15FN4S/c1-13-5-7-16(8-6-13)24-18-17(10-23-24)19(22-12-21-18)25-11-14-3-2-4-15(20)9-14/h2-10,12H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6229 kcal/mol

Physical Properties
Molecular Weight: 350.421 g/mol	logS: -6.92229	SlogP: 4.82172	Reactive groups: 0

Topological Properties
Globularity: 0.0288332	Sterimol/B1: 3.53075	Sterimol/B2: 3.94241	Sterimol/B3: 4.21434
Sterimol/B4: 4.33898	Sterimol/L: 20.1916

Surface and Volume Properties
Accessible surface: 611.866	Positive charged surface: 355.541	Negative charged surface: 250.074	Volume: 323.25
Hydrophobic surface: 517.069	Hydrophilic surface: 94.797

Pharmacophoric Properties
Hydrogen bond donors: 0	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.