MMsINC Database Search


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MMsINC code: MMs02410618

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S1(=O)(=O)CC(=NN=C(C1)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.59 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.35051	SlogP: 2.3084	Reactive groups: 0

Topological Properties
Globularity: 0.0194741	Sterimol/B1: 2.60075	Sterimol/B2: 3.40989	Sterimol/B3: 3.93043
Sterimol/B4: 6.7896	Sterimol/L: 15.9872

Surface and Volume Properties
Accessible surface: 511.818	Positive charged surface: 258.484	Negative charged surface: 253.334	Volume: 269.5
Hydrophobic surface: 419.964	Hydrophilic surface: 91.854

Pharmacophoric Properties
Hydrogen bond donors: 0	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.