MMsINC Database Search


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

MMsINC code: MMs01348668

Type: Neutral
Formula: C₂₃H₃₀N₂O₆S

SMILES:

S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(OCC(=O)N(C(C)C)C(C)C)=O

InChI:

InChI=1/C23H30N2O6S/c1-16(2)25(17(3)4)22(26)15-31-23(27)18-11-13-19(14-12-18)32(28,29)24(5)20-9-7-8-10-21(20)30-6/h7-14,16-17H,15H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.605 kcal/mol

Physical Properties
Molecular Weight: 462.567 g/mol	logS: -4.92983	SlogP: 3.3225	Reactive groups: 0

Topological Properties
Globularity: 0.0486515	Sterimol/B1: 2.38227	Sterimol/B2: 3.93258	Sterimol/B3: 4.4024
Sterimol/B4: 7.35368	Sterimol/L: 20.4713

Surface and Volume Properties
Accessible surface: 726.625	Positive charged surface: 451.163	Negative charged surface: 275.462	Volume: 436.25
Hydrophobic surface: 534.164	Hydrophilic surface: 192.461

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.