MMsINC Database Search


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

MMsINC code: MMs01066485

Type: Neutral
Formula: C₁₇H₁₇N₃O₄S₂

SMILES:

s1c(ccc1S(=O)(=O)NC1CCCC1)CN1C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C17H17N3O4S2/c21-16-13-6-3-9-18-15(13)17(22)20(16)10-12-7-8-14(25-12)26(23,24)19-11-4-1-2-5-11/h3,6-9,11,19H,1-2,4-5,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6202 kcal/mol

Physical Properties
Molecular Weight: 391.472 g/mol	logS: -3.50924	SlogP: 2.4266	Reactive groups: 0

Topological Properties
Globularity: 0.076714	Sterimol/B1: 3.59446	Sterimol/B2: 4.51099	Sterimol/B3: 4.59077
Sterimol/B4: 4.72084	Sterimol/L: 18.1892

Surface and Volume Properties
Accessible surface: 599.885	Positive charged surface: 354.283	Negative charged surface: 245.602	Volume: 334.875
Hydrophobic surface: 410.641	Hydrophilic surface: 189.244

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.