MMsINC Database Search


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

MMsINC code: MMs02888079

Type: Neutral
Formula: C₁₂H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N(CCC(=O)N)CCC(=O)N)c1ccccc1

InChI:

InChI=1/C12H17N3O4S/c13-11(16)6-8-15(9-7-12(14)17)20(18,19)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,16)(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.61456 kcal/mol

Physical Properties
Molecular Weight: 299.351 g/mol	logS: -1.6194	SlogP: -0.5719	Reactive groups: 0

Topological Properties
Globularity: 0.140052	Sterimol/B1: 2.94821	Sterimol/B2: 3.03551	Sterimol/B3: 5.17079
Sterimol/B4: 8.48293	Sterimol/L: 13.6579

Surface and Volume Properties
Accessible surface: 511.041	Positive charged surface: 299.241	Negative charged surface: 211.8	Volume: 265
Hydrophobic surface: 242.341	Hydrophilic surface: 268.7

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.