MMsINC Database Search


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

MMsINC code: MMs02238561

Type: Neutral
Formula: C₁₃H₁₆N₂O₅S₂

SMILES:

S(SCC(N)C(O)=O)CC(NC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C13H16N2O5S2/c14-9(12(17)18)6-21-22-7-10(13(19)20)15-11(16)8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9967 kcal/mol

Physical Properties
Molecular Weight: 344.412 g/mol	logS: -3.30973	SlogP: 0.6629	Reactive groups: 1

Topological Properties
Globularity: 0.0891685	Sterimol/B1: 2.49586	Sterimol/B2: 3.26508	Sterimol/B3: 3.93913
Sterimol/B4: 9.77321	Sterimol/L: 14.3767

Surface and Volume Properties
Accessible surface: 540.917	Positive charged surface: 294.986	Negative charged surface: 245.931	Volume: 292.625
Hydrophobic surface: 252.535	Hydrophilic surface: 288.382

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02238562
NCID-ZINC01581114