MMsINC Database Search


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

MMsINC code: MMs02024525

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

s1cc(nc1-c1ccccc1)CCNC(=O)Cc1ccc(OCC)cc1

InChI:

InChI=1/C21H22N2O2S/c1-2-25-19-10-8-16(9-11-19)14-20(24)22-13-12-18-15-26-21(23-18)17-6-4-3-5-7-17/h3-11,15H,2,12-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3089 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.50765	SlogP: 4.11014	Reactive groups: 0

Topological Properties
Globularity: 0.0448876	Sterimol/B1: 2.89942	Sterimol/B2: 3.29659	Sterimol/B3: 5.13136
Sterimol/B4: 7.51094	Sterimol/L: 20.7531

Surface and Volume Properties
Accessible surface: 695.487	Positive charged surface: 427.125	Negative charged surface: 268.362	Volume: 361.5
Hydrophobic surface: 608.197	Hydrophilic surface: 87.29

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.