MMsINC Database Search


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

MMsINC code: MMs02037885

Type: Neutral
Formula: C₂₂H₂₅N₃O₃S

SMILES:

S(=O)(=O)(C)c1nc2c(n1CC(=O)N1CCC(CC1)Cc1ccccc1)cccc2

InChI:

InChI=1/C22H25N3O3S/c1-29(27,28)22-23-19-9-5-6-10-20(19)25(22)16-21(26)24-13-11-18(12-14-24)15-17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1811 kcal/mol

Physical Properties
Molecular Weight: 411.526 g/mol	logS: -5.27913	SlogP: 3.18747	Reactive groups: 0

Topological Properties
Globularity: 0.096494	Sterimol/B1: 2.52938	Sterimol/B2: 4.02812	Sterimol/B3: 4.50621
Sterimol/B4: 9.38196	Sterimol/L: 18.0172

Surface and Volume Properties
Accessible surface: 663.217	Positive charged surface: 390.479	Negative charged surface: 272.738	Volume: 383.875
Hydrophobic surface: 565.883	Hydrophilic surface: 97.334

Pharmacophoric Properties
Hydrogen bond donors: 0	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.