MMsINC Database Search


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MMsINC code: MMs01428288

Type: Neutral
Formula: C₂₂H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)C2(CCCC2)c2ccccc2)cc1

InChI:

InChI=1/C22H26N2O3S/c25-21(22(14-4-5-15-22)18-8-2-1-3-9-18)23-19-10-12-20(13-11-19)28(26,27)24-16-6-7-17-24/h1-3,8-13H,4-7,14-17H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6212 kcal/mol

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -5.21422	SlogP: 3.9216	Reactive groups: 0

Topological Properties
Globularity: 0.0665139	Sterimol/B1: 2.43941	Sterimol/B2: 3.72063	Sterimol/B3: 4.60934
Sterimol/B4: 8.22126	Sterimol/L: 17.9359

Surface and Volume Properties
Accessible surface: 657.558	Positive charged surface: 412.367	Negative charged surface: 245.191	Volume: 379.375
Hydrophobic surface: 579.356	Hydrophilic surface: 78.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.