MMsINC Database Search


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MMsINC code: MMs01464209

Type: Neutral
Formula: C₂₁H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(OCC(=O)NCC(C)C)=O

InChI:

InChI=1/C21H26N2O6S/c1-15(2)13-22-20(24)14-29-21(25)16-9-11-17(12-10-16)30(26,27)23(3)18-7-5-6-8-19(18)28-4/h5-12,15H,13-14H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1002 kcal/mol

Physical Properties
Molecular Weight: 434.513 g/mol	logS: -4.45773	SlogP: 2.4493	Reactive groups: 0

Topological Properties
Globularity: 0.0396245	Sterimol/B1: 3.32179	Sterimol/B2: 4.38396	Sterimol/B3: 4.55229
Sterimol/B4: 5.32157	Sterimol/L: 22.2565

Surface and Volume Properties
Accessible surface: 711.22	Positive charged surface: 466.167	Negative charged surface: 245.053	Volume: 404
Hydrophobic surface: 532.049	Hydrophilic surface: 179.171

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.