MMsINC Database Search


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MMsINC code: MMs01760596

Type: Neutral
Formula: C₁₅H₁₂FN₃O₃S

SMILES:

S(=O)(=O)(NCc1onc(n1)-c1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C15H12FN3O3S/c16-12-6-8-13(9-7-12)23(20,21)17-10-14-18-15(19-22-14)11-4-2-1-3-5-11/h1-9,17H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7852 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -5.08459	SlogP: 2.6206	Reactive groups: 0

Topological Properties
Globularity: 0.055864	Sterimol/B1: 3.24182	Sterimol/B2: 4.05254	Sterimol/B3: 4.19501
Sterimol/B4: 5.94973	Sterimol/L: 16.3502

Surface and Volume Properties
Accessible surface: 556.198	Positive charged surface: 255.314	Negative charged surface: 300.884	Volume: 277.875
Hydrophobic surface: 415.143	Hydrophilic surface: 141.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.