MMsINC Database Search


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

MMsINC code: MMs01453985

Type: Tautomer
Formula: C₂₃H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)N1CCc2c(C1)cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C23H29N3O3S/c1-18-7-8-19(2)22(15-18)30(28,29)26-13-11-24(12-14-26)17-23(27)25-10-9-20-5-3-4-6-21(20)16-25/h3-8,15H,9-14,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.666 kcal/mol

Physical Properties
Molecular Weight: 427.569 g/mol	logS: -3.99791	SlogP: 2.46101	Reactive groups: 0

Topological Properties
Globularity: 0.117627	Sterimol/B1: 2.68397	Sterimol/B2: 3.26119	Sterimol/B3: 5.89347
Sterimol/B4: 7.858	Sterimol/L: 17.3694

Surface and Volume Properties
Accessible surface: 684.215	Positive charged surface: 441.615	Negative charged surface: 242.6	Volume: 404.375
Hydrophobic surface: 603.45	Hydrophilic surface: 80.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs01453984
ENAMINE-ZINC03456019