MMsINC Database Search


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MMsINC code: MMs01498402

Type: Neutral
Formula: C₁₅H₁₈FN₃O₂S

SMILES:

S1\C(\NC(=O)C1CC(=O)Nc1ccc(F)cc1)=N\CC(C)C

InChI:

InChI=1/C15H18FN3O2S/c1-9(2)8-17-15-19-14(21)12(22-15)7-13(20)18-11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,18,20)(H,17,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4143 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.34595	SlogP: 2.3979	Reactive groups: 0

Topological Properties
Globularity: 0.0414401	Sterimol/B1: 1.99957	Sterimol/B2: 2.80334	Sterimol/B3: 3.83934
Sterimol/B4: 7.23228	Sterimol/L: 18.3246

Surface and Volume Properties
Accessible surface: 572.109	Positive charged surface: 336.343	Negative charged surface: 235.766	Volume: 291.125
Hydrophobic surface: 381.499	Hydrophilic surface: 190.61

Pharmacophoric Properties
Hydrogen bond donors: 2	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.