MMsINC Database Search


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

MMsINC code: MMs00213404

Type: Neutral
Formula: C₂₄H₂₈N₂O₃S

SMILES:

S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1nc2c(cc(cc2C)C)c(c1)C

InChI:

InChI=1/C24H28N2O3S/c1-15-10-17(3)24-19(11-15)16(2)12-23(26-24)30-14-22(27)25-9-8-18-6-7-20(28-4)21(13-18)29-5/h6-7,10-13H,8-9,14H2,1-5H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.02 kcal/mol

Physical Properties
Molecular Weight: 424.565 g/mol	logS: -6.51709	SlogP: 4.62823	Reactive groups: 0

Topological Properties
Globularity: 0.0445915	Sterimol/B1: 2.97184	Sterimol/B2: 3.80925	Sterimol/B3: 5.71201
Sterimol/B4: 7.2024	Sterimol/L: 23.3555

Surface and Volume Properties
Accessible surface: 763.058	Positive charged surface: 520.619	Negative charged surface: 237.129	Volume: 420.25
Hydrophobic surface: 643.922	Hydrophilic surface: 119.136

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.