MMsINC Database Search


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MMsINC code: MMs01723873

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂S₂

SMILES:

S\1c2c(N(C)/C/1=N/N=C/1\CCS(=O)(=O)c3c\1cc(F)cc3)cccc2

InChI:

InChI=1/C17H14FN3O2S2/c1-21-14-4-2-3-5-15(14)24-17(21)20-19-13-8-9-25(22,23)16-7-6-11(18)10-12(13)16/h2-7,10H,8-9H2,1H3/b19-13+,20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.448 kcal/mol

Physical Properties
Molecular Weight: 375.448 g/mol	logS: -4.97861	SlogP: 3.3053	Reactive groups: 0

Topological Properties
Globularity: 0.0185482	Sterimol/B1: 2.5841	Sterimol/B2: 2.64442	Sterimol/B3: 3.59134
Sterimol/B4: 7.91251	Sterimol/L: 16.655

Surface and Volume Properties
Accessible surface: 571.842	Positive charged surface: 293.682	Negative charged surface: 278.16	Volume: 313.625
Hydrophobic surface: 443.846	Hydrophilic surface: 127.996

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