MMsINC Database Search


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

MMsINC code: MMs00220985

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(S(=O)(=O)N2CCN(CC2)c2ccccc2)cc1

InChI:

InChI=1/C21H27N3O4S2/c25-29(26,23-13-5-2-6-14-23)20-9-11-21(12-10-20)30(27,28)24-17-15-22(16-18-24)19-7-3-1-4-8-19/h1,3-4,7-12H,2,5-6,13-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.809 kcal/mol

Physical Properties
Molecular Weight: 449.596 g/mol	logS: -3.83674	SlogP: 2.3721	Reactive groups: 0

Topological Properties
Globularity: 0.0280863	Sterimol/B1: 3.60183	Sterimol/B2: 3.74983	Sterimol/B3: 3.78547
Sterimol/B4: 4.80973	Sterimol/L: 22.427

Surface and Volume Properties
Accessible surface: 690.073	Positive charged surface: 427.94	Negative charged surface: 262.133	Volume: 404.125
Hydrophobic surface: 569.713	Hydrophilic surface: 120.36

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.