MMsINC Database Search


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MMsINC code: MMs01995118

Type: Neutral
Formula: C₁₉H₂₂N₂O₈S₂

SMILES:

S(=O)(=O)(NCCOC)c1cc2c(-c3c(OC2=O)cc(S(=O)(=O)NCCOC)cc3)cc1

InChI:

InChI=1/C19H22N2O8S2/c1-27-9-7-20-30(23,24)13-3-5-15-16-6-4-14(31(25,26)21-8-10-28-2)12-18(16)29-19(22)17(15)11-13/h3-6,11-12,20-21H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7053 kcal/mol

Physical Properties
Molecular Weight: 470.523 g/mol	logS: -4.6528	SlogP: 0.7356	Reactive groups: 0

Topological Properties
Globularity: 0.0604208	Sterimol/B1: 3.05676	Sterimol/B2: 4.23262	Sterimol/B3: 4.43806
Sterimol/B4: 6.99537	Sterimol/L: 21.722

Surface and Volume Properties
Accessible surface: 725.717	Positive charged surface: 458.334	Negative charged surface: 256.566	Volume: 394.625
Hydrophobic surface: 490.154	Hydrophilic surface: 235.563

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.