MMsINC Database Search


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MMsINC code: MMs02797676

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(S(=O)(=O)NCCc2cc3OCOc3cc2)ccc1

InChI:

InChI=1/C19H22N2O6S2/c22-28(23,20-9-8-15-6-7-18-19(12-15)27-14-26-18)16-4-3-5-17(13-16)29(24,25)21-10-1-2-11-21/h3-7,12-13,20H,1-2,8-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.997 kcal/mol

Physical Properties
Molecular Weight: 438.525 g/mol	logS: -3.47327	SlogP: 1.72077	Reactive groups: 0

Topological Properties
Globularity: 0.137398	Sterimol/B1: 2.35348	Sterimol/B2: 5.49337	Sterimol/B3: 5.92084
Sterimol/B4: 7.40994	Sterimol/L: 14.3972

Surface and Volume Properties
Accessible surface: 625.488	Positive charged surface: 369.864	Negative charged surface: 255.624	Volume: 373.5
Hydrophobic surface: 435.235	Hydrophilic surface: 190.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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.