MMsINC Database Search


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

MMsINC code: MMs00241744

Type: Neutral
Formula: C₂₀H₂₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)NC2CCCCC2)CC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C20H29N3O5S/c24-20(21-15-4-2-1-3-5-15)22-16-8-10-23(11-9-16)29(25,26)17-6-7-18-19(14-17)28-13-12-27-18/h6-7,14-16H,1-5,8-13H2,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.625 kcal/mol

Physical Properties
Molecular Weight: 423.534 g/mol	logS: -3.58535	SlogP: 2.2428	Reactive groups: 1

Topological Properties
Globularity: 0.0840906	Sterimol/B1: 2.68883	Sterimol/B2: 4.68186	Sterimol/B3: 6.04219
Sterimol/B4: 6.5079	Sterimol/L: 18.6951

Surface and Volume Properties
Accessible surface: 682.021	Positive charged surface: 505.958	Negative charged surface: 176.062	Volume: 385.625
Hydrophobic surface: 546.708	Hydrophilic surface: 135.313

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.