MMsINC Database Search


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MMsINC code: MMs01430239

Type: Neutral
Formula: C₁₈H₁₈FN₃OS

SMILES:

S(CC(=O)NC(C)c1ccc(F)cc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C18H18FN3OS/c1-11-3-8-15-16(9-11)22-18(21-15)24-10-17(23)20-12(2)13-4-6-14(19)7-5-13/h3-9,12H,10H2,1-2H3,(H,20,23)(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0548 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -6.4643	SlogP: 4.07542	Reactive groups: 0

Topological Properties
Globularity: 0.0289051	Sterimol/B1: 2.47739	Sterimol/B2: 3.51467	Sterimol/B3: 3.65713
Sterimol/B4: 6.96695	Sterimol/L: 18.4962

Surface and Volume Properties
Accessible surface: 620.484	Positive charged surface: 348.732	Negative charged surface: 271.752	Volume: 321.625
Hydrophobic surface: 476.798	Hydrophilic surface: 143.686

Pharmacophoric Properties
Hydrogen bond donors: 3	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.