MMsINC Database Search


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

MMsINC code: MMs01273709

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CNc1ccc(cc1)C

InChI:

InChI=1/C20H24N2O3S/c1-3-25-20(24)18-15-6-4-5-7-16(15)26-19(18)22-17(23)12-21-14-10-8-13(2)9-11-14/h8-11,21H,3-7,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7795 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -5.41445	SlogP: 4.16256	Reactive groups: 0

Topological Properties
Globularity: 0.0209916	Sterimol/B1: 2.09724	Sterimol/B2: 2.52391	Sterimol/B3: 4.67057
Sterimol/B4: 10.255	Sterimol/L: 19.5532

Surface and Volume Properties
Accessible surface: 674.935	Positive charged surface: 448.64	Negative charged surface: 226.294	Volume: 359.75
Hydrophobic surface: 565.776	Hydrophilic surface: 109.159

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.