MMsINC Database Search


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MMsINC code: MMs03227933

Type: Neutral
Formula: C₁₃H₈ClFOS

SMILES:

Clc1sc(cc1)\C=C\C(=O)c1cc(F)ccc1

InChI:

InChI=1/C13H8ClFOS/c14-13-7-5-11(17-13)4-6-12(16)9-2-1-3-10(15)8-9/h1-8H/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.579 kcal/mol

Physical Properties
Molecular Weight: 266.723 g/mol	logS: -5.11071	SlogP: 4.4367	Reactive groups: 1

Topological Properties
Globularity: 2.29706e-07	Sterimol/B1: 2.17728	Sterimol/B2: 2.19272	Sterimol/B3: 3.60431
Sterimol/B4: 5.30711	Sterimol/L: 14.6856

Surface and Volume Properties
Accessible surface: 465.488	Positive charged surface: 155.468	Negative charged surface: 310.02	Volume: 227.625
Hydrophobic surface: 431.984	Hydrophilic surface: 33.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.