MMsINC Database Search


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

MMsINC code: MMs00572742

Type: Neutral
Formula: C₁₆H₁₃NO₆S₂

SMILES:

S1C=2C3c4c(OC(=O)C3(CSC=2NC1=O)CC(O)=O)c(OC)ccc4

InChI:

InChI=1/C16H13NO6S2/c1-22-8-4-2-3-7-10-12-13(17-15(21)25-12)24-6-16(10,5-9(18)19)14(20)23-11(7)8/h2-4,10H,5-6H2,1H3,(H,17,21)(H,18,19)/t10-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.238 kcal/mol

Physical Properties
Molecular Weight: 379.413 g/mol	logS: -4.36753	SlogP: 2.5312	Reactive groups: 0

Topological Properties
Globularity: 0.142391	Sterimol/B1: 3.90374	Sterimol/B2: 4.10631	Sterimol/B3: 4.91501
Sterimol/B4: 6.39037	Sterimol/L: 13.3709

Surface and Volume Properties
Accessible surface: 518.866	Positive charged surface: 280.442	Negative charged surface: 238.424	Volume: 296.375
Hydrophobic surface: 234.095	Hydrophilic surface: 284.771

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00572743
CHEMBLOCK-ZINC04717909