MMsINC Database Search


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MMsINC code: MMs00623983

Type: Neutral
Formula: C₁₇H₁₂ClFN₂OS

SMILES:

Clc1cc(NC(=O)CSc2nc3c(cc2)cccc3)ccc1F

InChI:

InChI=1/C17H12ClFN2OS/c18-13-9-12(6-7-14(13)19)20-16(22)10-23-17-8-5-11-3-1-2-4-15(11)21-17/h1-9H,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2523 kcal/mol

Physical Properties
Molecular Weight: 346.813 g/mol	logS: -6.33178	SlogP: 4.7581	Reactive groups: 0

Topological Properties
Globularity: 0.00991202	Sterimol/B1: 2.54953	Sterimol/B2: 3.32024	Sterimol/B3: 3.42736
Sterimol/B4: 6.08598	Sterimol/L: 18.4531

Surface and Volume Properties
Accessible surface: 576.789	Positive charged surface: 264.557	Negative charged surface: 306.697	Volume: 299.75
Hydrophobic surface: 483.807	Hydrophilic surface: 92.982

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