MMsINC Database Search


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MMsINC code: MMs00118341

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C13H14N2O4S/c1-18-12-4-3-11(9-13(12)19-2)20(16,17)15-10-5-7-14-8-6-10/h3-9H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5791 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -1.88934	SlogP: 1.8996	Reactive groups: 0

Topological Properties
Globularity: 0.178553	Sterimol/B1: 1.969	Sterimol/B2: 4.25492	Sterimol/B3: 4.46855
Sterimol/B4: 7.64229	Sterimol/L: 12.5707

Surface and Volume Properties
Accessible surface: 497.165	Positive charged surface: 362.704	Negative charged surface: 134.461	Volume: 258.625
Hydrophobic surface: 380.661	Hydrophilic surface: 116.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.