MMsINC Database Search


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MMsINC code: MMs00236692

Type: Neutral
Formula: C₂₀H₁₄ClFN₄OS

SMILES:

Clc1cc(NC(=O)CSc2ncccc2-c2[nH]c3c(n2)cccc3)ccc1F

InChI:

InChI=1/C20H14ClFN4OS/c21-14-10-12(7-8-15(14)22)24-18(27)11-28-20-13(4-3-9-23-20)19-25-16-5-1-2-6-17(16)26-19/h1-10H,11H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.77 kcal/mol

Physical Properties
Molecular Weight: 412.876 g/mol	logS: -7.59046	SlogP: 5.1482	Reactive groups: 0

Topological Properties
Globularity: 0.0109276	Sterimol/B1: 2.95212	Sterimol/B2: 3.02925	Sterimol/B3: 3.31979
Sterimol/B4: 10.2819	Sterimol/L: 18.7787

Surface and Volume Properties
Accessible surface: 657.481	Positive charged surface: 349.088	Negative charged surface: 308.393	Volume: 354.25
Hydrophobic surface: 559.832	Hydrophilic surface: 97.649

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.