MMsINC Database Search


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

MMsINC code: MMs00527779

Type: Neutral
Formula: C₂₃H₂₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)CCc1ncccc1)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C23H23N3O3S/c27-23-8-4-16-26(23)21-11-13-22(14-12-21)30(28,29)25-20-7-3-5-18(17-20)9-10-19-6-1-2-15-24-19/h1-3,5-7,11-15,17,25H,4,8-10,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9475 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -4.13453	SlogP: 3.79434	Reactive groups: 0

Topological Properties
Globularity: 0.100413	Sterimol/B1: 3.38333	Sterimol/B2: 4.18015	Sterimol/B3: 4.53215
Sterimol/B4: 8.53126	Sterimol/L: 18.0304

Surface and Volume Properties
Accessible surface: 699.651	Positive charged surface: 429.951	Negative charged surface: 269.7	Volume: 395.375
Hydrophobic surface: 577.606	Hydrophilic surface: 122.045

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.