MMsINC Database Search


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MMsINC code: MMs00061701

Type: Neutral
Formula: C₁₂H₁₀FN₃OS

SMILES:

S(CC(=O)Nc1ccc(F)cc1)c1ncccn1

InChI:

InChI=1/C12H10FN3OS/c13-9-2-4-10(5-3-9)16-11(17)8-18-12-14-6-1-7-15-12/h1-7H,8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5293 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.20229	SlogP: 2.3465	Reactive groups: 0

Topological Properties
Globularity: 0.0111112	Sterimol/B1: 2.55657	Sterimol/B2: 2.58148	Sterimol/B3: 3.42745
Sterimol/B4: 4.11255	Sterimol/L: 16.7882

Surface and Volume Properties
Accessible surface: 476.668	Positive charged surface: 284.766	Negative charged surface: 191.902	Volume: 229.375
Hydrophobic surface: 368.669	Hydrophilic surface: 107.999

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.