MMsINC Database Search


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

MMsINC code: MMs01283806

Type: Neutral
Formula: C₂₁H₂₇N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C21H27N3O3S2/c25-21(22-18-6-8-19(9-7-18)23-12-2-1-3-13-23)17-10-14-24(15-11-17)29(26,27)20-5-4-16-28-20/h4-9,16-17H,1-3,10-15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.677 kcal/mol

Physical Properties
Molecular Weight: 433.597 g/mol	logS: -4.2503	SlogP: 3.7778	Reactive groups: 0

Topological Properties
Globularity: 0.0637534	Sterimol/B1: 2.40018	Sterimol/B2: 3.96087	Sterimol/B3: 4.22925
Sterimol/B4: 8.01449	Sterimol/L: 19.6328

Surface and Volume Properties
Accessible surface: 684.138	Positive charged surface: 430.343	Negative charged surface: 253.795	Volume: 397.25
Hydrophobic surface: 580.186	Hydrophilic surface: 103.952

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.