MMsINC Database Search


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

MMsINC code: MMs01142310

Type: Neutral
Formula: C₂₁H₂₇NO₅S

SMILES:

S(Oc1cc(ccc1)CN(C(=O)c1cc(OC)ccc1)CC(C)C)(=O)(=O)CC

InChI:

InChI=1/C21H27NO5S/c1-5-28(24,25)27-20-11-6-8-17(12-20)15-22(14-16(2)3)21(23)18-9-7-10-19(13-18)26-4/h6-13,16H,5,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.749 kcal/mol

Physical Properties
Molecular Weight: 405.515 g/mol	logS: -4.57473	SlogP: 3.9885	Reactive groups: 1

Topological Properties
Globularity: 0.0779118	Sterimol/B1: 4.22961	Sterimol/B2: 4.3001	Sterimol/B3: 5.19892
Sterimol/B4: 6.78138	Sterimol/L: 18.0394

Surface and Volume Properties
Accessible surface: 652.643	Positive charged surface: 397.597	Negative charged surface: 255.046	Volume: 382.75
Hydrophobic surface: 483.179	Hydrophilic surface: 169.464

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.