MMsINC Database Search


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

MMsINC code: MMs02165013

Type: Neutral
Formula: C₂₄H₂₅N₃O₂S

SMILES:

s1c2c(ncnc2Nc2cc(OC)cc(OC)c2)cc1-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H25N3O2S/c1-24(2,3)16-8-6-15(7-9-16)21-13-20-22(30-21)23(26-14-25-20)27-17-10-18(28-4)12-19(11-17)29-5/h6-14H,1-5H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.74 kcal/mol

Physical Properties
Molecular Weight: 419.549 g/mol	logS: -8.20407	SlogP: 6.4166	Reactive groups: 0

Topological Properties
Globularity: 0.0194063	Sterimol/B1: 2.48864	Sterimol/B2: 3.48502	Sterimol/B3: 4.64802
Sterimol/B4: 6.94825	Sterimol/L: 21.1157

Surface and Volume Properties
Accessible surface: 717.812	Positive charged surface: 489.548	Negative charged surface: 228.263	Volume: 408.125
Hydrophobic surface: 570.046	Hydrophilic surface: 147.766

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.