MMsINC Database Search


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MMsINC code: MMs02760395

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S₂

SMILES:

s1cc(nc1CS(=O)(=O)c1ncccc1)-c1cc2OCCOc2cc1

InChI:

InChI=1/C17H14N2O4S2/c20-25(21,17-3-1-2-6-18-17)11-16-19-13(10-24-16)12-4-5-14-15(9-12)23-8-7-22-14/h1-6,9-10H,7-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2207 kcal/mol

Physical Properties
Molecular Weight: 374.441 g/mol	logS: -3.69282	SlogP: 3.2166	Reactive groups: 0

Topological Properties
Globularity: 0.0167714	Sterimol/B1: 2.88955	Sterimol/B2: 3.25675	Sterimol/B3: 4.76069
Sterimol/B4: 4.78095	Sterimol/L: 19.3502

Surface and Volume Properties
Accessible surface: 594.535	Positive charged surface: 348.135	Negative charged surface: 246.4	Volume: 314.875
Hydrophobic surface: 503.338	Hydrophilic surface: 91.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.