MMsINC Database Search


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MMsINC code: MMs00078421

Type: Neutral
Formula: C₁₄H₁₂FN₃O₂S

SMILES:

S(CC(=O)N)C=1NC(=O)CC(C=1C#N)c1ccc(F)cc1

InChI:

InChI=1/C14H12FN3O2S/c15-9-3-1-8(2-4-9)10-5-13(20)18-14(11(10)6-16)21-7-12(17)19/h1-4,10H,5,7H2,(H2,17,19)(H,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1235 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -4.07751	SlogP: 1.38288	Reactive groups: 0

Topological Properties
Globularity: 0.150797	Sterimol/B1: 4.21818	Sterimol/B2: 4.34264	Sterimol/B3: 4.99776
Sterimol/B4: 5.31476	Sterimol/L: 14.7583

Surface and Volume Properties
Accessible surface: 501.752	Positive charged surface: 253.252	Negative charged surface: 248.501	Volume: 262.25
Hydrophobic surface: 248.301	Hydrophilic surface: 253.451

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.