MMsINC Database Search


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MMsINC code: MMs01984794

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S₂

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C13H14N2O4S2/c1-15(11-5-3-2-4-6-11)21(18,19)13-9-7-12(8-10-13)20(14,16)17/h2-10H,1H3,(H2,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9905 kcal/mol

Physical Properties
Molecular Weight: 326.397 g/mol	logS: -3.34891	SlogP: 1.1591	Reactive groups: 0

Topological Properties
Globularity: 0.0658504	Sterimol/B1: 2.40673	Sterimol/B2: 2.92933	Sterimol/B3: 4.93318
Sterimol/B4: 7.06146	Sterimol/L: 15.5326

Surface and Volume Properties
Accessible surface: 511.258	Positive charged surface: 257.58	Negative charged surface: 253.678	Volume: 267.125
Hydrophobic surface: 325.122	Hydrophilic surface: 186.136

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

MMs01984795
IFLAB-ZINC01480056