MMsINC Database Search


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

MMsINC code: MMs00913790

Type: Neutral
Formula: C₂₃H₂₁NO₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CCOc1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C23H21NO2S/c1-16-9-10-18(14-17(16)2)26-12-11-24-15-20(19-6-3-4-7-21(19)24)23(25)22-8-5-13-27-22/h3-10,13-15H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.492 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -6.24083	SlogP: 5.89604	Reactive groups: 0

Topological Properties
Globularity: 0.0723016	Sterimol/B1: 2.40565	Sterimol/B2: 5.6109	Sterimol/B3: 5.94853
Sterimol/B4: 7.47355	Sterimol/L: 17.4939

Surface and Volume Properties
Accessible surface: 661.607	Positive charged surface: 346.646	Negative charged surface: 309.547	Volume: 368.125
Hydrophobic surface: 614.122	Hydrophilic surface: 47.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.