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MMsINC code: MMs02126584

Type: Ionized
Formula: C₁₁H₁₂NO₃S-

SMILES:

S(CC)c1ccc(cc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C11H13NO3S/c1-2-16-9-5-3-8(4-6-9)11(15)12-7-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.64 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -3.13591	SlogP: 0.2783	Reactive groups: 0

Topological Properties
Globularity: 0.0241937	Sterimol/B1: 2.6115	Sterimol/B2: 3.40084	Sterimol/B3: 3.45414
Sterimol/B4: 5.08009	Sterimol/L: 15.927

Surface and Volume Properties
Accessible surface: 459.501	Positive charged surface: 251.108	Negative charged surface: 208.394	Volume: 219.125
Hydrophobic surface: 267.482	Hydrophilic surface: 192.019

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

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:

MMs02126583
MAYBRIDGE-ZINC00040414