MMsINC Database Search


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MMsINC code: MMs00080821

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)C(OC)=O)Nc1ccccc1

InChI:

InChI=1/C15H14N2O2S/c1-19-14(18)11-7-9-13(10-8-11)17-15(20)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.613 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -4.85042	SlogP: 3.2821	Reactive groups: 0

Topological Properties
Globularity: 0.0377215	Sterimol/B1: 2.42484	Sterimol/B2: 2.79796	Sterimol/B3: 3.57548
Sterimol/B4: 6.01065	Sterimol/L: 17.0539

Surface and Volume Properties
Accessible surface: 527.818	Positive charged surface: 321.187	Negative charged surface: 206.632	Volume: 268.125
Hydrophobic surface: 403.93	Hydrophilic surface: 123.888

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.