MMsINC Database Search


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MMsINC code: MMs02096155

Type: Neutral
Formula: C₁₃H₈FN₃S₂

SMILES:

s1nnc(-c2ccc(F)cc2)c1Sc1ncccc1

InChI:

InChI=1/C13H8FN3S2/c14-10-6-4-9(5-7-10)12-13(19-17-16-12)18-11-3-1-2-8-15-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4395 kcal/mol

Physical Properties
Molecular Weight: 289.358 g/mol	logS: -4.97895	SlogP: 3.8904	Reactive groups: 0

Topological Properties
Globularity: 0.0185551	Sterimol/B1: 2.40317	Sterimol/B2: 2.7374	Sterimol/B3: 3.02655
Sterimol/B4: 6.79871	Sterimol/L: 14.7535

Surface and Volume Properties
Accessible surface: 465.868	Positive charged surface: 243.057	Negative charged surface: 222.811	Volume: 243.25
Hydrophobic surface: 411.245	Hydrophilic surface: 54.623

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.