MMsINC Database Search


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MMsINC code: MMs02108643

Type: Neutral
Formula: C₁₅H₁₂N₂O₃S

SMILES:

S(=O)(=O)(C)c1ccc(NC(=O)c2ccccc2)cc1C#N

InChI:

InChI=1/C15H12N2O3S/c1-21(19,20)14-8-7-13(9-12(14)10-16)17-15(18)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0608 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -3.84649	SlogP: 2.21408	Reactive groups: 0

Topological Properties
Globularity: 0.0287619	Sterimol/B1: 2.1728	Sterimol/B2: 4.23796	Sterimol/B3: 4.31898
Sterimol/B4: 4.82208	Sterimol/L: 16.6789

Surface and Volume Properties
Accessible surface: 512.557	Positive charged surface: 235.564	Negative charged surface: 276.993	Volume: 264.875
Hydrophobic surface: 356.909	Hydrophilic surface: 155.648

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.