MMsINC Database Search


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MMsINC code: MMs01466011

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)NC(CC)CC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1956 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -4.73456	SlogP: 2.9733	Reactive groups: 0

Topological Properties
Globularity: 0.0513077	Sterimol/B1: 2.64496	Sterimol/B2: 2.86062	Sterimol/B3: 5.52584
Sterimol/B4: 7.17043	Sterimol/L: 20.6245

Surface and Volume Properties
Accessible surface: 710.446	Positive charged surface: 449.27	Negative charged surface: 261.176	Volume: 392.25
Hydrophobic surface: 552.506	Hydrophilic surface: 157.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.