MMsINC Database Search


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

MMsINC code: MMs02165101

Type: Neutral
Formula: C₂₄H₂₃N₃O₂S

SMILES:

s1c2c(cc1NC(=O)Nc1ccc(Oc3ccc(cc3)C(C)(C)C)nc1)cccc2

InChI:

InChI=1/C24H23N3O2S/c1-24(2,3)17-8-11-19(12-9-17)29-21-13-10-18(15-25-21)26-23(28)27-22-14-16-6-4-5-7-20(16)30-22/h4-15H,1-3H3,(H2,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.935 kcal/mol

Physical Properties
Molecular Weight: 417.533 g/mol	logS: -7.91915	SlogP: 7.0301	Reactive groups: 0

Topological Properties
Globularity: 0.0352623	Sterimol/B1: 2.28484	Sterimol/B2: 3.90876	Sterimol/B3: 5.16397
Sterimol/B4: 5.16695	Sterimol/L: 23.2181

Surface and Volume Properties
Accessible surface: 723.757	Positive charged surface: 441.416	Negative charged surface: 276.109	Volume: 398.625
Hydrophobic surface: 603.695	Hydrophilic surface: 120.062

Pharmacophoric Properties
Hydrogen bond donors: 2	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.