MMsINC Database Search


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MMsINC code: MMs01469004

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C21H26N2O5S/c1-5-16(3)22-20(24)14-28-21(25)17-7-6-8-19(13-17)29(26,27)23(4)18-11-9-15(2)10-12-18/h6-13,16H,5,14H2,1-4H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4591 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -5.00671	SlogP: 2.89162	Reactive groups: 0

Topological Properties
Globularity: 0.0413415	Sterimol/B1: 3.34125	Sterimol/B2: 4.30494	Sterimol/B3: 4.94637
Sterimol/B4: 5.63508	Sterimol/L: 21.843

Surface and Volume Properties
Accessible surface: 729.95	Positive charged surface: 453.513	Negative charged surface: 276.437	Volume: 395.375
Hydrophobic surface: 560.122	Hydrophilic surface: 169.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.