MMsINC Database Search


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MMsINC code: MMs01387771

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccc(C)c1C)c1cc(ccc1)C#N

InChI:

InChI=1/C15H14N2O2S/c1-11-5-3-8-15(12(11)2)17-20(18,19)14-7-4-6-13(9-14)10-16/h3-9,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3962 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -4.03204	SlogP: 2.97592	Reactive groups: 0

Topological Properties
Globularity: 0.299346	Sterimol/B1: 2.39194	Sterimol/B2: 5.06025	Sterimol/B3: 5.41003
Sterimol/B4: 6.14808	Sterimol/L: 11.8203

Surface and Volume Properties
Accessible surface: 489.791	Positive charged surface: 244.094	Negative charged surface: 245.697	Volume: 263.25
Hydrophobic surface: 339.183	Hydrophilic surface: 150.608

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.