MMsINC Database Search


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MMsINC code: MMs01938587

Type: Neutral
Formula: C₁₇H₂₁FN₂O₃S₂

SMILES:

S\1C2C(N(Cc3ccc(F)cc3)/C/1=N/C(=O)C(C)(C)C)CS(=O)(=O)C2

InChI:

InChI=1/C17H21FN2O3S2/c1-17(2,3)15(21)19-16-20(8-11-4-6-12(18)7-5-11)13-9-25(22,23)10-14(13)24-16/h4-7,13-14H,8-10H2,1-3H3/b19-16-/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9441 kcal/mol

Physical Properties
Molecular Weight: 384.496 g/mol	logS: -4.27144	SlogP: 2.7352	Reactive groups: 0

Topological Properties
Globularity: 0.126525	Sterimol/B1: 2.69013	Sterimol/B2: 4.91753	Sterimol/B3: 5.37732
Sterimol/B4: 7.00023	Sterimol/L: 14.356

Surface and Volume Properties
Accessible surface: 585.89	Positive charged surface: 315.94	Negative charged surface: 269.949	Volume: 336.875
Hydrophobic surface: 398.008	Hydrophilic surface: 187.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.