MMsINC Database Search


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MMsINC code: MMs01713947

Type: Neutral
Formula: C₁₁H₁₂FN₃OS

SMILES:

S(CC(=O)Nc1ccc(F)cc1)C=1NCCN=1

InChI:

InChI=1/C11H12FN3OS/c12-8-1-3-9(4-2-8)15-10(16)7-17-11-13-5-6-14-11/h1-4H,5-7H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7751 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.34597	SlogP: 1.4566	Reactive groups: 0

Topological Properties
Globularity: 0.016956	Sterimol/B1: 2.52739	Sterimol/B2: 2.87054	Sterimol/B3: 3.10274
Sterimol/B4: 4.73985	Sterimol/L: 16.2583

Surface and Volume Properties
Accessible surface: 472.013	Positive charged surface: 305.749	Negative charged surface: 166.264	Volume: 223.625
Hydrophobic surface: 331.93	Hydrophilic surface: 140.083

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.