MMsINC Database Search


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

MMsINC code: MMs02771785

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NC1CC1)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C20H24N2O3S/c1-14-4-11-19(12-15(14)2)22(26(3,24)25)13-16-5-7-17(8-6-16)20(23)21-18-9-10-18/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7867 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.71269	SlogP: 3.42824	Reactive groups: 0

Topological Properties
Globularity: 0.0925149	Sterimol/B1: 2.10208	Sterimol/B2: 3.28912	Sterimol/B3: 4.53201
Sterimol/B4: 9.28047	Sterimol/L: 16.1833

Surface and Volume Properties
Accessible surface: 650.042	Positive charged surface: 386.622	Negative charged surface: 263.42	Volume: 360.5
Hydrophobic surface: 510.561	Hydrophilic surface: 139.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.