MMsINC Database Search


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MMsINC code: MMs00071065

Type: Ionized
Formula: C₁₀H₉ClNO₂S-

SMILES:

Clc1ccccc1C1SCC(N1)C(=O)[O-]

InChI:

InChI=1/C10H10ClNO2S/c11-7-4-2-1-3-6(7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/p-1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.811 kcal/mol

Physical Properties
Molecular Weight: 242.706 g/mol	logS: -3.13741	SlogP: 0.889	Reactive groups: 0

Topological Properties
Globularity: 0.10332	Sterimol/B1: 2.48674	Sterimol/B2: 3.26651	Sterimol/B3: 4.27429
Sterimol/B4: 6.22397	Sterimol/L: 12.5758

Surface and Volume Properties
Accessible surface: 409.497	Positive charged surface: 180.943	Negative charged surface: 228.554	Volume: 205.375
Hydrophobic surface: 278.527	Hydrophilic surface: 130.97

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:

MMs00071064
ASINEX-ZINC00080574