MMsINC Database Search


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

MMsINC code: MMs00119384

Type: Neutral
Formula: C₁₁H₉NO₃S

SMILES:

S1CC(N2C1c1c(cccc1)C2=O)C(O)=O

InChI:

InChI=1/C11H9NO3S/c13-9-6-3-1-2-4-7(6)10-12(9)8(5-16-10)11(14)15/h1-4,8,10H,5H2,(H,14,15)/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1414 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -2.56471	SlogP: 1.4365	Reactive groups: 0

Topological Properties
Globularity: 0.0550755	Sterimol/B1: 2.62028	Sterimol/B2: 3.36525	Sterimol/B3: 3.64344
Sterimol/B4: 4.71288	Sterimol/L: 12.2299

Surface and Volume Properties
Accessible surface: 403.115	Positive charged surface: 222.93	Negative charged surface: 180.185	Volume: 200
Hydrophobic surface: 242.641	Hydrophilic surface: 160.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00119385
ASINEX-ZINC00329125