MMsINC Database Search


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MMsINC code: MMs00108309

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(nc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C16H14N2O2S/c1-12-6-8-15(9-7-12)21(19,20)18-14-10-13-4-2-3-5-16(13)17-11-14/h2-11,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.329 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.10918	SlogP: 3.34402	Reactive groups: 0

Topological Properties
Globularity: 0.142067	Sterimol/B1: 2.19852	Sterimol/B2: 3.24632	Sterimol/B3: 3.85393
Sterimol/B4: 8.07568	Sterimol/L: 13.1393

Surface and Volume Properties
Accessible surface: 510.052	Positive charged surface: 280.774	Negative charged surface: 225.843	Volume: 275.5
Hydrophobic surface: 407.733	Hydrophilic surface: 102.319

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.