MMsINC Database Search


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MMsINC code: MMs03962220

Type: Neutral
Formula: C₉H₈FN₃S

SMILES:

S=C1NN=C(N1C)c1cc(F)ccc1

InChI:

InChI=1/C9H8FN3S/c1-13-8(11-12-9(13)14)6-3-2-4-7(10)5-6/h2-5H,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1972 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -3.35745	SlogP: 1.3072	Reactive groups: 0

Topological Properties
Globularity: 0.0123404	Sterimol/B1: 2.25125	Sterimol/B2: 2.37714	Sterimol/B3: 2.38439
Sterimol/B4: 5.65561	Sterimol/L: 12.7892

Surface and Volume Properties
Accessible surface: 382.917	Positive charged surface: 187.86	Negative charged surface: 195.057	Volume: 182
Hydrophobic surface: 240.504	Hydrophilic surface: 142.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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.