MMsINC Database Search


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MMsINC code: MMs01950041

Type: Neutral
Formula: C₁₄H₉ClFN₃OS

SMILES:

Clc1cc2[nH]c(SCC(=O)c3ccc(F)cc3)nc2nc1

InChI:

InChI=1/C14H9ClFN3OS/c15-9-5-11-13(17-6-9)19-14(18-11)21-7-12(20)8-1-3-10(16)4-2-8/h1-6H,7H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.613 kcal/mol

Physical Properties
Molecular Weight: 321.763 g/mol	logS: -6.53516	SlogP: 3.7254	Reactive groups: 0

Topological Properties
Globularity: 0.00281081	Sterimol/B1: 2.37445	Sterimol/B2: 2.37465	Sterimol/B3: 3.29908
Sterimol/B4: 5.33018	Sterimol/L: 17.9921

Surface and Volume Properties
Accessible surface: 525.849	Positive charged surface: 242.878	Negative charged surface: 282.972	Volume: 264.75
Hydrophobic surface: 382.603	Hydrophilic surface: 143.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.