MMsINC Database Search


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

MMsINC code: MMs01681010

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

s1cccc1CCn1c(C)c(cc1C)C(=O)COc1ccc(cc1)C(=O)N

InChI:

InChI=1/C21H22N2O3S/c1-14-12-19(15(2)23(14)10-9-18-4-3-11-27-18)20(24)13-26-17-7-5-16(6-8-17)21(22)25/h3-8,11-12H,9-10,13H2,1-2H3,(H2,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7713 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -4.38668	SlogP: 4.03611	Reactive groups: 0

Topological Properties
Globularity: 0.0126832	Sterimol/B1: 2.1731	Sterimol/B2: 2.43636	Sterimol/B3: 3.33416
Sterimol/B4: 7.11592	Sterimol/L: 22.1241

Surface and Volume Properties
Accessible surface: 662.046	Positive charged surface: 363.395	Negative charged surface: 298.651	Volume: 367.875
Hydrophobic surface: 518.003	Hydrophilic surface: 144.043

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.