MMsINC Database Search


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

MMsINC code: MMs00456143

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

s1cccc1CNC(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)C(C)C

InChI:

InChI=1/C21H28N2O2S/c1-14(2)18(20(25)22-13-17-7-6-12-26-17)23-19(24)15-8-10-16(11-9-15)21(3,4)5/h6-12,14,18H,13H2,1-5H3,(H,22,25)(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2689 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -6.02848	SlogP: 4.3828	Reactive groups: 0

Topological Properties
Globularity: 0.0524967	Sterimol/B1: 2.2934	Sterimol/B2: 3.86758	Sterimol/B3: 4.29532
Sterimol/B4: 6.98506	Sterimol/L: 20.4045

Surface and Volume Properties
Accessible surface: 666.128	Positive charged surface: 386.8	Negative charged surface: 279.329	Volume: 375.25
Hydrophobic surface: 513.972	Hydrophilic surface: 152.156

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.