MMsINC Database Search


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MMsINC code: MMs00090852

Type: Neutral
Formula: C₉H₄ClFO₂S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6751 kcal/mol

Physical Properties
Molecular Weight: 230.646 g/mol	logS: -4.0369	SlogP: 3.392	Reactive groups: 0

Topological Properties
Globularity: 9.76785e-08	Sterimol/B1: 2.1827	Sterimol/B2: 2.1873	Sterimol/B3: 3.81472
Sterimol/B4: 4.76495	Sterimol/L: 12.0484

Surface and Volume Properties
Accessible surface: 366.007	Positive charged surface: 131.085	Negative charged surface: 229.386	Volume: 173.75
Hydrophobic surface: 274.215	Hydrophilic surface: 91.792

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00090853
ASINEX-ZINC00198793