MMsINC Database Search


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MMsINC code: MMs01411791

Type: Neutral
Formula: C₂₁H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(OCC(=O)Nc1cc(ccc1OC)C)=O

InChI:

InChI=1/C21H26N2O6S/c1-5-23(6-2)30(26,27)17-9-7-8-16(13-17)21(25)29-14-20(24)22-18-12-15(3)10-11-19(18)28-4/h7-13H,5-6,14H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8694 kcal/mol

Physical Properties
Molecular Weight: 434.513 g/mol	logS: -4.85532	SlogP: 2.82962	Reactive groups: 0

Topological Properties
Globularity: 0.028596	Sterimol/B1: 2.61497	Sterimol/B2: 3.63449	Sterimol/B3: 5.05136
Sterimol/B4: 7.27772	Sterimol/L: 20.8138

Surface and Volume Properties
Accessible surface: 727.827	Positive charged surface: 469.322	Negative charged surface: 258.505	Volume: 401.625
Hydrophobic surface: 548.36	Hydrophilic surface: 179.467

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.