MMsINC Database Search


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MMsINC code: MMs00127055

Type: Ionized
Formula: C₁₀H₁₁ClNO₄S-

SMILES:

Clc1cccc(N(S(=O)(=O)C)CC(=O)[O-])c1C

InChI:

InChI=1/C10H12ClNO4S/c1-7-8(11)4-3-5-9(7)12(6-10(13)14)17(2,15)16/h3-5H,6H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6296 kcal/mol

Physical Properties
Molecular Weight: 276.72 g/mol	logS: -2.44949	SlogP: 0.16432	Reactive groups: 0

Topological Properties
Globularity: 0.202857	Sterimol/B1: 2.19927	Sterimol/B2: 2.93043	Sterimol/B3: 4.64247
Sterimol/B4: 6.94944	Sterimol/L: 11.4861

Surface and Volume Properties
Accessible surface: 427.467	Positive charged surface: 182.303	Negative charged surface: 245.164	Volume: 226.875
Hydrophobic surface: 304.223	Hydrophilic surface: 123.244

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:

MMs00127054
ASINEX-ZINC00379845