MMsINC Database Search


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MMsINC code: MMs03816008

Type: Neutral
Formula: C₂₁H₂₈N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1cc(OC)c(OC)cc1)c1ccc(OCC)cc1)C

InChI:

InChI=1/C21H28N2O6S/c1-5-29-18-9-7-17(8-10-18)23(30(4,25)26)15-21(24)22-13-12-16-6-11-19(27-2)20(14-16)28-3/h6-11,14H,5,12-13,15H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.414 kcal/mol

Physical Properties
Molecular Weight: 436.529 g/mol	logS: -3.77873	SlogP: 2.22737	Reactive groups: 0

Topological Properties
Globularity: 0.0461155	Sterimol/B1: 2.43061	Sterimol/B2: 3.62584	Sterimol/B3: 4.15454
Sterimol/B4: 11.6198	Sterimol/L: 19.4425

Surface and Volume Properties
Accessible surface: 751.022	Positive charged surface: 522.989	Negative charged surface: 228.032	Volume: 408
Hydrophobic surface: 609.289	Hydrophilic surface: 141.733

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.