MMsINC Database Search


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MMsINC code: MMs01337498

Type: Neutral
Formula: C₂₀H₂₀N₂O₆S₂

SMILES:

S(=O)(=O)(CC)c1cc2nc(SCC(=O)Nc3ccc(cc3)C(OCC)=O)oc2cc1

InChI:

InChI=1/C20H20N2O6S2/c1-3-27-19(24)13-5-7-14(8-6-13)21-18(23)12-29-20-22-16-11-15(30(25,26)4-2)9-10-17(16)28-20/h5-11H,3-4,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6539 kcal/mol

Physical Properties
Molecular Weight: 448.52 g/mol	logS: -6.8113	SlogP: 3.5289	Reactive groups: 0

Topological Properties
Globularity: 0.0131877	Sterimol/B1: 2.71628	Sterimol/B2: 2.96883	Sterimol/B3: 4.09884
Sterimol/B4: 4.93839	Sterimol/L: 26.2993

Surface and Volume Properties
Accessible surface: 747.557	Positive charged surface: 428.388	Negative charged surface: 319.169	Volume: 386.875
Hydrophobic surface: 477.072	Hydrophilic surface: 270.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.