MMsINC Database Search


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MMsINC code: MMs01238016

Type: Neutral
Formula: C₂₂H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)N1CCCCC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C22H26N2O5S/c25-22(23-11-5-2-6-12-23)17-24(16-18-7-3-1-4-8-18)30(26,27)19-9-10-20-21(15-19)29-14-13-28-20/h1,3-4,7-10,15H,2,5-6,11-14,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.895 kcal/mol

Physical Properties
Molecular Weight: 430.525 g/mol	logS: -4.13667	SlogP: 2.9276	Reactive groups: 0

Topological Properties
Globularity: 0.0665444	Sterimol/B1: 2.20859	Sterimol/B2: 3.75682	Sterimol/B3: 3.82783
Sterimol/B4: 10.3565	Sterimol/L: 16.9397

Surface and Volume Properties
Accessible surface: 666.001	Positive charged surface: 464.557	Negative charged surface: 201.445	Volume: 394.75
Hydrophobic surface: 589.742	Hydrophilic surface: 76.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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.