MMsINC Database Search


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

MMsINC code: MMs00130492

Type: Ionized
Formula: C₁₁H₁₂NO₃S-

SMILES:

s1cccc1C(=O)N1CC(CCC1)C(=O)[O-]

InChI:

InChI=1/C11H13NO3S/c13-10(9-4-2-6-16-9)12-5-1-3-8(7-12)11(14)15/h2,4,6,8H,1,3,5,7H2,(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.036 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -1.79684	SlogP: 0.3502	Reactive groups: 0

Topological Properties
Globularity: 0.110179	Sterimol/B1: 2.94766	Sterimol/B2: 4.2156	Sterimol/B3: 4.24735
Sterimol/B4: 4.31589	Sterimol/L: 13.3799

Surface and Volume Properties
Accessible surface: 424.994	Positive charged surface: 221.136	Negative charged surface: 203.858	Volume: 212.5
Hydrophobic surface: 307.779	Hydrophilic surface: 117.215

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00130491
ASINEX-ZINC00414439