MMsINC Database Search


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MMsINC code: MMs01420410

Type: Neutral
Formula: C₂₁H₂₈N₂O₆S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1

InChI:

InChI=1/C21H28N2O6S/c1-6-27-18-13-15(14-19(28-7-2)20(18)29-8-3)21(24)22-16-9-11-17(12-10-16)30(25,26)23(4)5/h9-14H,6-8H2,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.093 kcal/mol

Physical Properties
Molecular Weight: 436.529 g/mol	logS: -4.4012	SlogP: 3.3853	Reactive groups: 0

Topological Properties
Globularity: 0.0281416	Sterimol/B1: 2.4948	Sterimol/B2: 3.53198	Sterimol/B3: 4.24002
Sterimol/B4: 11.6596	Sterimol/L: 20.1866

Surface and Volume Properties
Accessible surface: 755.718	Positive charged surface: 530.699	Negative charged surface: 225.018	Volume: 409.5
Hydrophobic surface: 580.035	Hydrophilic surface: 175.683

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.