MMsINC Database Search


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

MMsINC code: MMs03521340

Type: Neutral
Formula: C₁₄H₁₇NO₅S₂

SMILES:

S1CC(N(C(=O)CCS(=O)C)C1c1ccccc1O)C(O)=O

InChI:

InChI=1/C14H17NO5S2/c1-22(20)7-6-12(17)15-10(14(18)19)8-21-13(15)9-4-2-3-5-11(9)16/h2-5,10,13,16H,6-8H2,1H3,(H,18,19)/t10-,13+,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1805 kcal/mol

Physical Properties
Molecular Weight: 343.424 g/mol	logS: -2.22293	SlogP: 1.2835	Reactive groups: 0

Topological Properties
Globularity: 0.157099	Sterimol/B1: 3.26746	Sterimol/B2: 3.28938	Sterimol/B3: 4.49022
Sterimol/B4: 7.71145	Sterimol/L: 13.8919

Surface and Volume Properties
Accessible surface: 542.12	Positive charged surface: 328.048	Negative charged surface: 214.072	Volume: 290.875
Hydrophobic surface: 342.637	Hydrophilic surface: 199.483

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

MMs03521341
PUBCHEM-ZINC06068458