MMsINC Database Search


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MMsINC code: MMs02739076

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H14N2O2S/c19-21(20,18-12-13-8-10-17-11-9-13)16-7-3-5-14-4-1-2-6-15(14)16/h1-11,18H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0516 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -3.6105	SlogP: 2.9797	Reactive groups: 0

Topological Properties
Globularity: 0.120885	Sterimol/B1: 2.45331	Sterimol/B2: 3.50046	Sterimol/B3: 4.50249
Sterimol/B4: 7.22822	Sterimol/L: 13.9541

Surface and Volume Properties
Accessible surface: 507.489	Positive charged surface: 285.232	Negative charged surface: 212.72	Volume: 273.5
Hydrophobic surface: 414.889	Hydrophilic surface: 92.6

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.