MMsINC Database Search


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MMsINC code: MMs01690410

Type: Neutral
Formula: C₁₄H₈ClF₂N₃OS

SMILES:

Clc1cc2[nH]c(SCC(=O)c3cc(F)ccc3F)nc2nc1

InChI:

InChI=1/C14H8ClF2N3OS/c15-7-3-11-13(18-5-7)20-14(19-11)22-6-12(21)9-4-8(16)1-2-10(9)17/h1-5H,6H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8837 kcal/mol

Physical Properties
Molecular Weight: 339.753 g/mol	logS: -6.83014	SlogP: 3.8645	Reactive groups: 0

Topological Properties
Globularity: 0.00282593	Sterimol/B1: 2.37454	Sterimol/B2: 2.37555	Sterimol/B3: 3.37266
Sterimol/B4: 5.52665	Sterimol/L: 18.0026

Surface and Volume Properties
Accessible surface: 529.035	Positive charged surface: 238.965	Negative charged surface: 290.07	Volume: 267.75
Hydrophobic surface: 388.233	Hydrophilic surface: 140.802

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.