MMsINC Database Search


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

MMsINC code: MMs01712133

Type: Neutral
Formula: C₁₃H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CCNC(=O)C

InChI:

InChI=1/C13H19N3O4S/c1-10(17)15-9-7-13(18)16-8-6-11-2-4-12(5-3-11)21(14,19)20/h2-5H,6-9H2,1H3,(H,15,17)(H,16,18)(H2,14,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.46816 kcal/mol

Physical Properties
Molecular Weight: 313.378 g/mol	logS: -1.88094	SlogP: -0.48113	Reactive groups: 0

Topological Properties
Globularity: 0.0322365	Sterimol/B1: 3.58214	Sterimol/B2: 3.63132	Sterimol/B3: 3.65299
Sterimol/B4: 3.69807	Sterimol/L: 20.7227

Surface and Volume Properties
Accessible surface: 576.402	Positive charged surface: 352.646	Negative charged surface: 223.756	Volume: 282.25
Hydrophobic surface: 342.955	Hydrophilic surface: 233.447

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01712134
ENAMINE-ZINC06905330