MMsINC Database Search


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

MMsINC code: MMs00985237

Type: Neutral
Formula: C₂₃H₂₆N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C23H26N2O3S/c1-16-4-8-19(9-5-16)12-13-24-22(26)15-29(27)14-21-18(3)28-23(25-21)20-10-6-17(2)7-11-20/h4-11H,12-15H2,1-3H3,(H,24,26)/t29-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6255 kcal/mol

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -6.53537	SlogP: 4.14083	Reactive groups: 0

Topological Properties
Globularity: 0.0295431	Sterimol/B1: 2.50058	Sterimol/B2: 3.46158	Sterimol/B3: 5.02848
Sterimol/B4: 7.83479	Sterimol/L: 24.5965

Surface and Volume Properties
Accessible surface: 768.469	Positive charged surface: 478.887	Negative charged surface: 289.582	Volume: 405
Hydrophobic surface: 662.078	Hydrophilic surface: 106.391

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.