MMsINC Database Search


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MMsINC code: MMs01481037

Type: Neutral
Formula: C₁₆H₁₈N₂O₆S₂

SMILES:

S1CC(=O)N(CCNC(=O)COC(=O)c2c(OC)cccc2OC)C1=S

InChI:

InChI=1/C16H18N2O6S2/c1-22-10-4-3-5-11(23-2)14(10)15(21)24-8-12(19)17-6-7-18-13(20)9-26-16(18)25/h3-5H,6-9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4622 kcal/mol

Physical Properties
Molecular Weight: 398.46 g/mol	logS: -4.94379	SlogP: 0.8371	Reactive groups: 0

Topological Properties
Globularity: 0.0444444	Sterimol/B1: 2.32359	Sterimol/B2: 3.77749	Sterimol/B3: 3.98513
Sterimol/B4: 9.54225	Sterimol/L: 18.6296

Surface and Volume Properties
Accessible surface: 675.153	Positive charged surface: 421.638	Negative charged surface: 253.515	Volume: 341.75
Hydrophobic surface: 420.555	Hydrophilic surface: 254.598

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.