MMsINC Database Search


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

MMsINC code: MMs01988538

Type: Neutral
Formula: C₁₃H₁₈N₄O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NCC(=O)NN

InChI:

InChI=1/C13H18N4O4S/c14-16-12(18)9-15-13(19)10-3-5-11(6-4-10)22(20,21)17-7-1-2-8-17/h3-6H,1-2,7-9,14H2,(H,15,19)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4155 kcal/mol

Physical Properties
Molecular Weight: 326.377 g/mol	logS: -2.25544	SlogP: -0.8092	Reactive groups: 0

Topological Properties
Globularity: 0.0624101	Sterimol/B1: 2.32152	Sterimol/B2: 3.63901	Sterimol/B3: 4.81629
Sterimol/B4: 6.48227	Sterimol/L: 17.4228

Surface and Volume Properties
Accessible surface: 559.033	Positive charged surface: 356.73	Negative charged surface: 202.303	Volume: 283.5
Hydrophobic surface: 317.962	Hydrophilic surface: 241.071

Pharmacophoric Properties
Hydrogen bond donors: 3	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.