MMsINC Database Search


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

MMsINC code: MMs01716404

Type: Neutral
Formula: C₁₈H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)N(CC(=O)NC(C)C)CC

InChI:

InChI=1/C18H27N3O5S/c1-4-20(13-17(22)19-14(2)3)18(23)15-5-7-16(8-6-15)27(24,25)21-9-11-26-12-10-21/h5-8,14H,4,9-13H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9 kcal/mol

Physical Properties
Molecular Weight: 397.496 g/mol	logS: -2.78426	SlogP: 0.6942	Reactive groups: 0

Topological Properties
Globularity: 0.0597922	Sterimol/B1: 2.30361	Sterimol/B2: 3.38536	Sterimol/B3: 4.21213
Sterimol/B4: 9.88909	Sterimol/L: 16.1072

Surface and Volume Properties
Accessible surface: 645.967	Positive charged surface: 439.343	Negative charged surface: 206.624	Volume: 369.125
Hydrophobic surface: 455.624	Hydrophilic surface: 190.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.