MMsINC Database Search


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

MMsINC code: MMs00704327

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S=C(Nc1ccc(cc1)CC(OC)=O)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C21H23N3O3S/c1-26-17-7-8-19-18(12-17)15(13-23-19)9-10-22-21(28)24-16-5-3-14(4-6-16)11-20(25)27-2/h3-8,12-13,23H,9-11H2,1-2H3,(H2,22,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.305 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -5.25768	SlogP: 3.42104	Reactive groups: 1

Topological Properties
Globularity: 0.0363916	Sterimol/B1: 2.49985	Sterimol/B2: 3.49353	Sterimol/B3: 4.01568
Sterimol/B4: 8.85137	Sterimol/L: 22.1721

Surface and Volume Properties
Accessible surface: 703.36	Positive charged surface: 488.578	Negative charged surface: 210.505	Volume: 378.125
Hydrophobic surface: 518.189	Hydrophilic surface: 185.171

Pharmacophoric Properties
Hydrogen bond donors: 3	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.