MMsINC Database Search


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MMsINC code: MMs02586256

Type: Neutral
Formula: C₁₃H₁₆N₂O₅S₂

SMILES:

S(=O)(=O)(NC)c1c2c(cc(S(=O)(=O)NC)cc2)ccc1OC

InChI:

InChI=1/C13H16N2O5S2/c1-14-21(16,17)10-5-6-11-9(8-10)4-7-12(20-3)13(11)22(18,19)15-2/h4-8,14-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1967 kcal/mol

Physical Properties
Molecular Weight: 344.412 g/mol	logS: -2.9891	SlogP: 0.6646	Reactive groups: 0

Topological Properties
Globularity: 0.0807491	Sterimol/B1: 3.09372	Sterimol/B2: 3.67293	Sterimol/B3: 4.60025
Sterimol/B4: 5.79157	Sterimol/L: 13.7761

Surface and Volume Properties
Accessible surface: 524.179	Positive charged surface: 340.855	Negative charged surface: 175.942	Volume: 281.25
Hydrophobic surface: 356.659	Hydrophilic surface: 167.52

Pharmacophoric Properties
Hydrogen bond donors: 2	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.