MMsINC Database Search


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

MMsINC code: MMs01314979

Type: Neutral
Formula: C₁₈H₂₁N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C18H21N3O5S2/c19-27(23,24)16-10-6-15(7-11-16)20-18(22)14-4-8-17(9-5-14)28(25,26)21-12-2-1-3-13-21/h4-11H,1-3,12-13H2,(H,20,22)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6815 kcal/mol

Physical Properties
Molecular Weight: 423.514 g/mol	logS: -4.24919	SlogP: 1.7609	Reactive groups: 0

Topological Properties
Globularity: 0.0377454	Sterimol/B1: 2.31782	Sterimol/B2: 3.71451	Sterimol/B3: 4.30836
Sterimol/B4: 6.14058	Sterimol/L: 21.0036

Surface and Volume Properties
Accessible surface: 647.65	Positive charged surface: 366.072	Negative charged surface: 281.578	Volume: 359.125
Hydrophobic surface: 429.418	Hydrophilic surface: 218.232

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01314980
ENAMINE-ZINC03223841