MMsINC Database Search


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MMsINC code: MMs01460780

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂S

SMILES:

S(C(C(=O)N)C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1F

InChI:

InChI=1/C17H14FN3O2S/c1-10(15(19)22)24-17-20-13-8-4-2-6-11(13)16(23)21(17)14-9-5-3-7-12(14)18/h2-10H,1H3,(H2,19,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4038 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -5.85791	SlogP: 3.0806	Reactive groups: 0

Topological Properties
Globularity: 0.120672	Sterimol/B1: 2.48567	Sterimol/B2: 4.68505	Sterimol/B3: 5.04806
Sterimol/B4: 8.52638	Sterimol/L: 14.193

Surface and Volume Properties
Accessible surface: 547.282	Positive charged surface: 295.748	Negative charged surface: 251.534	Volume: 301.625
Hydrophobic surface: 381.448	Hydrophilic surface: 165.834

Pharmacophoric Properties
Hydrogen bond donors: 1	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.