MMsINC Database Search


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MMsINC code: MMs00856374

Type: Neutral
Formula: C₂₁H₂₂N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2c(-c3c(OC2=O)cc(S(=O)(=O)N2CCCC2)cc3)
cc1

InChI:

InChI=1/C21H22N2O6S2/c24-21-19-13-15(30(25,26)22-9-1-2-10-22)5-7-17(19)18-8-6-16(14-20(18)29-21)31(27,28)23-11-3-4-12-23/h5-8,13-14H,1-4,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5107 kcal/mol

Physical Properties
Molecular Weight: 462.547 g/mol	logS: -5.62344	SlogP: 2.4552	Reactive groups: 0

Topological Properties
Globularity: 0.059368	Sterimol/B1: 2.65654	Sterimol/B2: 3.36502	Sterimol/B3: 5.75344
Sterimol/B4: 6.26955	Sterimol/L: 19.6635

Surface and Volume Properties
Accessible surface: 682.254	Positive charged surface: 404.671	Negative charged surface: 267.133	Volume: 389.125
Hydrophobic surface: 503.871	Hydrophilic surface: 178.383

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.