MMsINC Database Search


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

MMsINC code: MMs01048820

Type: Neutral
Formula: C₂₁H₂₇N₃O₂S

SMILES:

S(CC(=O)N1CCCCC1)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2

InChI:

InChI=1/C21H27N3O2S/c25-20(22-12-6-7-13-22)15-24-14-19(17-8-2-3-9-18(17)24)27-16-21(26)23-10-4-1-5-11-23/h2-3,8-9,14H,1,4-7,10-13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6234 kcal/mol

Physical Properties
Molecular Weight: 385.532 g/mol	logS: -4.02988	SlogP: 3.6347	Reactive groups: 0

Topological Properties
Globularity: 0.0434401	Sterimol/B1: 2.55177	Sterimol/B2: 3.28494	Sterimol/B3: 3.63069
Sterimol/B4: 10.8551	Sterimol/L: 17.9069

Surface and Volume Properties
Accessible surface: 680.311	Positive charged surface: 472.852	Negative charged surface: 201.615	Volume: 379
Hydrophobic surface: 584.38	Hydrophilic surface: 95.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.