MMsINC Database Search


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

MMsINC code: MMs02039676

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(CCNC(=O)Cc1ccc(OCC)cc1)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C21H23N3O2S/c1-2-26-18-10-8-16(9-11-18)14-20(25)22-12-13-27-21-23-15-19(24-21)17-6-4-3-5-7-17/h3-11,15H,2,12-14H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9794 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -6.38695	SlogP: 3.92637	Reactive groups: 0

Topological Properties
Globularity: 0.0151645	Sterimol/B1: 2.70949	Sterimol/B2: 3.202	Sterimol/B3: 4.20288
Sterimol/B4: 5.09124	Sterimol/L: 25.6847

Surface and Volume Properties
Accessible surface: 710.674	Positive charged surface: 460.894	Negative charged surface: 249.779	Volume: 374.5
Hydrophobic surface: 556.947	Hydrophilic surface: 153.727

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.