MMsINC Database Search


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MMsINC code: MMs00084328

Type: Ionized
Formula: C₁₀H₈Cl₂NO₂S-

SMILES:

Clc1cccc(Cl)c1C1SCC(N1)C(=O)[O-]

InChI:

InChI=1/C10H9Cl2NO2S/c11-5-2-1-3-6(12)8(5)9-13-7(4-16-9)10(14)15/h1-3,7,9,13H,4H2,(H,14,15)/p-1/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7854 kcal/mol

Physical Properties
Molecular Weight: 277.151 g/mol	logS: -3.8717	SlogP: 1.5424	Reactive groups: 0

Topological Properties
Globularity: 0.111116	Sterimol/B1: 3.93148	Sterimol/B2: 3.93943	Sterimol/B3: 4.33269
Sterimol/B4: 5.48754	Sterimol/L: 12.6073

Surface and Volume Properties
Accessible surface: 425.189	Positive charged surface: 161.563	Negative charged surface: 263.626	Volume: 218.75
Hydrophobic surface: 287.498	Hydrophilic surface: 137.691

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

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:

MMs00084327
ASINEX-ZINC00174288