MMsINC Database Search


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MMsINC code: MMs00886103

Type: Neutral
Formula: C₁₈H₁₇FN₂OS

SMILES:

S(CCNC(=O)c1ccccc1F)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H17FN2OS/c1-12-17(14-7-3-5-9-16(14)21-12)23-11-10-20-18(22)13-6-2-4-8-15(13)19/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)=58.1116 kcal/mol

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

Topological Properties
Globularity: 0.0777127	Sterimol/B1: 2.17393	Sterimol/B2: 3.69896	Sterimol/B3: 4.52274
Sterimol/B4: 8.15683	Sterimol/L: 17.4112

Surface and Volume Properties
Accessible surface: 585.952	Positive charged surface: 324.95	Negative charged surface: 256.57	Volume: 308.75
Hydrophobic surface: 492.605	Hydrophilic surface: 93.347

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.