MMsINC Database Search


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

MMsINC code: MMs01962073

Type: Neutral
Formula: C₂₃H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc2c([nH]c(C)c2C)cc1)c1ccc(cc1C)C

InChI:

InChI=1/C23H27N3O3S/c1-15-5-8-22(16(2)13-15)30(28,29)26-11-9-25(10-12-26)23(27)19-6-7-21-20(14-19)17(3)18(4)24-21/h5-8,13-14,24H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.681 kcal/mol

Physical Properties
Molecular Weight: 425.553 g/mol	logS: -4.67991	SlogP: 3.54828	Reactive groups: 0

Topological Properties
Globularity: 0.0953349	Sterimol/B1: 2.89692	Sterimol/B2: 3.29909	Sterimol/B3: 6.13412
Sterimol/B4: 7.50947	Sterimol/L: 19.455

Surface and Volume Properties
Accessible surface: 681.824	Positive charged surface: 409.94	Negative charged surface: 267.03	Volume: 401
Hydrophobic surface: 568.556	Hydrophilic surface: 113.268

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.