MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00241770

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)Cc2ccccc2)CC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C20H22N2O5S/c23-19(14-15-4-2-1-3-5-15)21-17-10-12-22(13-11-17)28(26,27)18-8-6-16(7-9-18)20(24)25/h1-9,17H,10-14H2,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.703 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -3.82216	SlogP: 1.89677	Reactive groups: 0

Topological Properties
Globularity: 0.093473	Sterimol/B1: 3.31932	Sterimol/B2: 4.57305	Sterimol/B3: 4.95664
Sterimol/B4: 5.76222	Sterimol/L: 17.9735

Surface and Volume Properties
Accessible surface: 655.144	Positive charged surface: 391.648	Negative charged surface: 263.496	Volume: 362.875
Hydrophobic surface: 464.517	Hydrophilic surface: 190.627

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00241771
ASINEX-ZINC01346148