MMsINC Database Search


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MMsINC code: MMs00917749

Type: Neutral
Formula: C₁₈H₁₇FN₂OS

SMILES:

S(CCNC(=O)c1ccc(F)cc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H17FN2OS/c1-12-17(15-4-2-3-5-16(15)21-12)23-11-10-20-18(22)13-6-8-14(19)9-7-13/h2-9,21H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9204 kcal/mol

Physical Properties
Molecular Weight: 328.411 g/mol	logS: -5.24502	SlogP: 4.13752	Reactive groups: 0

Topological Properties
Globularity: 0.0770268	Sterimol/B1: 2.17386	Sterimol/B2: 3.65895	Sterimol/B3: 4.55401
Sterimol/B4: 8.1573	Sterimol/L: 17.3976

Surface and Volume Properties
Accessible surface: 589.282	Positive charged surface: 319.912	Negative charged surface: 264.938	Volume: 309.75
Hydrophobic surface: 493.222	Hydrophilic surface: 96.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.