MMsINC Database Search


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MMsINC code: MMs01052048

Type: Neutral
Formula: C₁₇H₁₇FN₂OS

SMILES:

S1c2c(N(CC1C)C(=O)Nc1cc(F)c(cc1)C)cccc2

InChI:

InChI=1/C17H17FN2OS/c1-11-7-8-13(9-14(11)18)19-17(21)20-10-12(2)22-16-6-4-3-5-15(16)20/h3-9,12H,10H2,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.94 kcal/mol

Physical Properties
Molecular Weight: 316.4 g/mol	logS: -5.09896	SlogP: 4.66682	Reactive groups: 0

Topological Properties
Globularity: 0.0380384	Sterimol/B1: 2.88602	Sterimol/B2: 3.12691	Sterimol/B3: 5.21631
Sterimol/B4: 6.01093	Sterimol/L: 15.4384

Surface and Volume Properties
Accessible surface: 546.29	Positive charged surface: 311.902	Negative charged surface: 234.388	Volume: 291.5
Hydrophobic surface: 469.719	Hydrophilic surface: 76.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.