MMsINC Database Search


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MMsINC code: MMs00805005

Type: Neutral
Formula: C₁₂H₉F₂N₃S

SMILES:

S=C(Nc1cc(F)cc(F)c1)Nc1ncccc1

InChI:

InChI=1/C12H9F2N3S/c13-8-5-9(14)7-10(6-8)16-12(18)17-11-3-1-2-4-15-11/h1-7H,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9657 kcal/mol

Physical Properties
Molecular Weight: 265.287 g/mol	logS: -4.11177	SlogP: 3.1687	Reactive groups: 0

Topological Properties
Globularity: 0.0281076	Sterimol/B1: 2.79098	Sterimol/B2: 2.80705	Sterimol/B3: 3.23807
Sterimol/B4: 4.48316	Sterimol/L: 14.456

Surface and Volume Properties
Accessible surface: 451.644	Positive charged surface: 236.42	Negative charged surface: 215.224	Volume: 221.5
Hydrophobic surface: 357.209	Hydrophilic surface: 94.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.