MMsINC Database Search


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

ENAMINE-ZINC03418288

MMsINC code: MMs01430310

Type: Neutral
Formula: C₂₀H₂₅N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCCCC1C(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1ccccc1

InChI:

InChI=1/C20H25N3O5S2/c21-29(25,26)17-11-9-16(10-12-17)13-14-22-20(24)19-8-4-5-15-23(19)30(27,28)18-6-2-1-3-7-18/h1-3,6-7,9-12,19H,4-5,8,13-15H2,(H,22,24)(H2,21,25,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4141 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 451.568 g/mol	logS: -4.28114	SlogP: 1.23607	Reactive groups: 0

Topological Properties
Globularity: 0.0656471	Sterimol/B1: 2.30986	Sterimol/B2: 2.73242	Sterimol/B3: 5.59252
Sterimol/B4: 8.91089	Sterimol/L: 18.9112

Surface and Volume Properties
Accessible surface: 695.367	Positive charged surface: 411.755	Negative charged surface: 283.612	Volume: 390.5
Hydrophobic surface: 494.68	Hydrophilic surface: 200.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01430311
ENAMINE-ZINC03418288