MMsINC Database Search


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MMsINC code: MMs02049317

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂S

SMILES:

s1cccc1CNC(=O)NC1CC(=O)N(C1)c1ccc(F)cc1

InChI:

InChI=1/C16H16FN3O2S/c17-11-3-5-13(6-4-11)20-10-12(8-15(20)21)19-16(22)18-9-14-2-1-7-23-14/h1-7,12H,8-10H2,(H2,18,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5094 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -3.39508	SlogP: 2.7583	Reactive groups: 1

Topological Properties
Globularity: 0.0808411	Sterimol/B1: 2.55611	Sterimol/B2: 3.32101	Sterimol/B3: 4.24553
Sterimol/B4: 6.83979	Sterimol/L: 16.875

Surface and Volume Properties
Accessible surface: 576.08	Positive charged surface: 311.281	Negative charged surface: 264.799	Volume: 296
Hydrophobic surface: 473.266	Hydrophilic surface: 102.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.