MMsINC Database Search


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MMsINC code: MMs01882777

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂S

SMILES:

S=C1NC(C(C(=O)Nc2ccc(F)cc2)=C(N1)C)c1ccc(O)cc1

InChI:

InChI=1/C18H16FN3O2S/c1-10-15(17(24)21-13-6-4-12(19)5-7-13)16(22-18(25)20-10)11-2-8-14(23)9-3-11/h2-9,16,23H,1H3,(H,21,24)(H2,20,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.287 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -5.25549	SlogP: 3.0583	Reactive groups: 0

Topological Properties
Globularity: 0.187372	Sterimol/B1: 2.51059	Sterimol/B2: 3.16516	Sterimol/B3: 4.5073
Sterimol/B4: 9.84385	Sterimol/L: 15.5413

Surface and Volume Properties
Accessible surface: 570.808	Positive charged surface: 284.233	Negative charged surface: 286.575	Volume: 318
Hydrophobic surface: 383.698	Hydrophilic surface: 187.11

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.