MMsINC Database Search


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MMsINC code: MMs00090853

Type: Ionized
Formula: C₉H₃ClFO₂S-

SMILES:

Clc1c2c(sc1C(=O)[O-])cc(F)cc2

InChI:

InChI=1/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.402 kcal/mol

Physical Properties
Molecular Weight: 229.638 g/mol	logS: -4.29735	SlogP: 2.0573	Reactive groups: 0

Topological Properties
Globularity: 0.0137239	Sterimol/B1: 2.59267	Sterimol/B2: 2.70696	Sterimol/B3: 3.65927
Sterimol/B4: 4.79836	Sterimol/L: 11.3678

Surface and Volume Properties
Accessible surface: 363.142	Positive charged surface: 98.9696	Negative charged surface: 258.236	Volume: 172.125
Hydrophobic surface: 278.948	Hydrophilic surface: 84.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00090852
ASINEX-ZINC00198793