MMsINC Database Search


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

MMsINC code: MMs01276529

Type: Neutral
Formula: C₂₀H₃₁N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(C(=O)NCC2CCCCC2)c(N2CCCC2)cc1

InChI:

InChI=1/C20H31N3O3S/c1-22(2)27(25,26)17-10-11-19(23-12-6-7-13-23)18(14-17)20(24)21-15-16-8-4-3-5-9-16/h10-11,14,16H,3-9,12-13,15H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.294 kcal/mol

Physical Properties
Molecular Weight: 393.552 g/mol	logS: -4.09873	SlogP: 2.8472	Reactive groups: 0

Topological Properties
Globularity: 0.0717699	Sterimol/B1: 2.87478	Sterimol/B2: 2.95591	Sterimol/B3: 4.50359
Sterimol/B4: 10.8161	Sterimol/L: 15.7662

Surface and Volume Properties
Accessible surface: 665.933	Positive charged surface: 512.755	Negative charged surface: 153.178	Volume: 383.125
Hydrophobic surface: 567.662	Hydrophilic surface: 98.271

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.