MMsINC Database Search


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MMsINC code: MMs01212062

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂S

SMILES:

S1CC(=O)N(C(C(=O)NC)c2ccccc2)C1c1ccc(F)cc1

InChI:

InChI=1/C18H17FN2O2S/c1-20-17(23)16(12-5-3-2-4-6-12)21-15(22)11-24-18(21)13-7-9-14(19)10-8-13/h2-10,16,18H,11H2,1H3,(H,20,23)/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3609 kcal/mol

Physical Properties
Molecular Weight: 344.41 g/mol	logS: -4.68192	SlogP: 3.078	Reactive groups: 0

Topological Properties
Globularity: 0.227657	Sterimol/B1: 2.13697	Sterimol/B2: 3.56085	Sterimol/B3: 4.98472
Sterimol/B4: 8.94494	Sterimol/L: 14.6673

Surface and Volume Properties
Accessible surface: 556.961	Positive charged surface: 329.256	Negative charged surface: 227.706	Volume: 312.5
Hydrophobic surface: 470.129	Hydrophilic surface: 86.832

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

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.