MMsINC Database Search


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MMsINC code: MMs00851323

Type: Neutral
Formula: C₁₈H₁₇FN₂OS

SMILES:

S(CC(=O)Nc1ccc(F)cc1)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C18H17FN2OS/c1-2-21-11-17(15-5-3-4-6-16(15)21)23-12-18(22)20-14-9-7-13(19)8-10-14/h3-11H,2,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0908 kcal/mol

Physical Properties
Molecular Weight: 328.411 g/mol	logS: -5.20881	SlogP: 4.7975	Reactive groups: 0

Topological Properties
Globularity: 0.0167394	Sterimol/B1: 2.05894	Sterimol/B2: 2.41881	Sterimol/B3: 3.38611
Sterimol/B4: 8.29977	Sterimol/L: 18.3132

Surface and Volume Properties
Accessible surface: 586.511	Positive charged surface: 326.317	Negative charged surface: 254.137	Volume: 310.25
Hydrophobic surface: 480.781	Hydrophilic surface: 105.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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.