MMsINC Database Search


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MMsINC code: MMs00068869

Type: Ionized
Formula: C₁₀H₈Cl₂NO₂S-

SMILES:

Clc1c(cccc1Cl)C1SCC(N1)C(=O)[O-]

InChI:

InChI=1/C10H9Cl2NO2S/c11-6-3-1-2-5(8(6)12)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)=52.6293 kcal/mol

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

Topological Properties
Globularity: 0.0809521	Sterimol/B1: 2.54729	Sterimol/B2: 3.08382	Sterimol/B3: 3.35705
Sterimol/B4: 6.48581	Sterimol/L: 13.4482

Surface and Volume Properties
Accessible surface: 426.366	Positive charged surface: 157.926	Negative charged surface: 268.441	Volume: 219.625
Hydrophobic surface: 283.885	Hydrophilic surface: 142.481

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:

MMs00068868
ASINEX-ZINC00070049