MMsINC Database Search


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MMsINC code: MMs02713059

Type: Neutral
Formula: C₁₂H₉ClFN₃S

SMILES:

Clc1cc(NC(=S)Nc2cccnc2)ccc1F

InChI:

InChI=1/C12H9ClFN3S/c13-10-6-8(3-4-11(10)14)16-12(18)17-9-2-1-5-15-7-9/h1-7H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.429 kcal/mol

Physical Properties
Molecular Weight: 281.742 g/mol	logS: -4.23982	SlogP: 3.683	Reactive groups: 0

Topological Properties
Globularity: 0.0699347	Sterimol/B1: 2.60437	Sterimol/B2: 2.70847	Sterimol/B3: 4.13168
Sterimol/B4: 4.57792	Sterimol/L: 15.2274

Surface and Volume Properties
Accessible surface: 464.529	Positive charged surface: 239.984	Negative charged surface: 224.545	Volume: 234.625
Hydrophobic surface: 364.571	Hydrophilic surface: 99.958

Pharmacophoric Properties
Hydrogen bond donors: 2	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.