MMsINC Database Search


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MMsINC code: MMs02103569

Type: Neutral
Formula: C₁₄H₈FN₃S

SMILES:

S(Cc1ccc(F)cc1)c1ncc(cc1C#N)C#N

InChI:

InChI=1/C14H8FN3S/c15-13-3-1-10(2-4-13)9-19-14-12(7-17)5-11(6-16)8-18-14/h1-5,8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0494 kcal/mol

Physical Properties
Molecular Weight: 269.303 g/mol	logS: -4.22414	SlogP: 3.52277	Reactive groups: 0

Topological Properties
Globularity: 0.0687654	Sterimol/B1: 2.42188	Sterimol/B2: 3.71743	Sterimol/B3: 4.81775
Sterimol/B4: 6.01978	Sterimol/L: 16.4828

Surface and Volume Properties
Accessible surface: 491.776	Positive charged surface: 252.028	Negative charged surface: 239.748	Volume: 243.875
Hydrophobic surface: 301.029	Hydrophilic surface: 190.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.