MMsINC Database Search


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MMsINC code: MMs02076874

Type: Neutral
Formula: C₁₁H₈F₃N₃OS

SMILES:

S(Cc1ncccc1)C=1NC(=O)C=C(N=1)C(F)(F)F

InChI:

InChI=1/C11H8F3N3OS/c12-11(13,14)8-5-9(18)17-10(16-8)19-6-7-3-1-2-4-15-7/h1-5H,6H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1504 kcal/mol

Physical Properties
Molecular Weight: 287.265 g/mol	logS: -3.75891	SlogP: 2.9331	Reactive groups: 0

Topological Properties
Globularity: 0.0668395	Sterimol/B1: 2.46112	Sterimol/B2: 4.10387	Sterimol/B3: 4.4356
Sterimol/B4: 4.83379	Sterimol/L: 14.3575

Surface and Volume Properties
Accessible surface: 469.177	Positive charged surface: 214.96	Negative charged surface: 254.217	Volume: 223.25
Hydrophobic surface: 225.658	Hydrophilic surface: 243.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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.