MMsINC Database Search


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MMsINC code: MMs01652003

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC)nc1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6695 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -2.2006	SlogP: 1.8996	Reactive groups: 0

Topological Properties
Globularity: 0.100648	Sterimol/B1: 2.3858	Sterimol/B2: 3.33411	Sterimol/B3: 3.88119
Sterimol/B4: 7.40937	Sterimol/L: 14.6548

Surface and Volume Properties
Accessible surface: 506.081	Positive charged surface: 353.032	Negative charged surface: 153.049	Volume: 258.875
Hydrophobic surface: 389.758	Hydrophilic surface: 116.323

Pharmacophoric Properties
Hydrogen bond donors: 1	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.