MMsINC Database Search


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MMsINC code: MMs01062694

Type: Ionized
Formula: C₁₂H₈ClO₄S-

SMILES:

Clc1ccc(S(=O)Cc2oc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C12H9ClO4S/c13-8-1-4-10(5-2-8)18(16)7-9-3-6-11(17-9)12(14)15/h1-6H,7H2,(H,14,15)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0865 kcal/mol

Physical Properties
Molecular Weight: 283.711 g/mol	logS: -4.31158	SlogP: 1.8707	Reactive groups: 0

Topological Properties
Globularity: 0.025005	Sterimol/B1: 2.82112	Sterimol/B2: 3.02139	Sterimol/B3: 3.07505
Sterimol/B4: 5.66166	Sterimol/L: 16.2494

Surface and Volume Properties
Accessible surface: 474.866	Positive charged surface: 191.425	Negative charged surface: 283.442	Volume: 231.5
Hydrophobic surface: 318.954	Hydrophilic surface: 155.912

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01062693
CHEMDIV-ZINC06919116