MMsINC Database Search


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MMsINC code: MMs02134884

Type: Ionized
Formula: C₁₁H₈ClN₂O₃S-

SMILES:

Clc1ccc(cc1)-c1nc(on1)CSCC(=O)[O-]

InChI:

InChI=1/C11H9ClN2O3S/c12-8-3-1-7(2-4-8)11-13-9(17-14-11)5-18-6-10(15)16/h1-4H,5-6H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2335 kcal/mol

Physical Properties
Molecular Weight: 283.715 g/mol	logS: -5.13975	SlogP: 1.6395	Reactive groups: 0

Topological Properties
Globularity: 0.0327927	Sterimol/B1: 2.87804	Sterimol/B2: 3.18669	Sterimol/B3: 3.41741
Sterimol/B4: 5.24433	Sterimol/L: 16.9051

Surface and Volume Properties
Accessible surface: 488.484	Positive charged surface: 186.627	Negative charged surface: 301.857	Volume: 231.625
Hydrophobic surface: 303.355	Hydrophilic surface: 185.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02134883
MAYBRIDGE-ZINC00119115