MMsINC Database Search


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MMsINC code: MMs00490338

Type: Neutral
Formula: C₁₃H₁₁ClFN₃S

SMILES:

Clc1cc(NC(=S)Nc2ncccc2C)ccc1F

InChI:

InChI=1/C13H11ClFN3S/c1-8-3-2-6-16-12(8)18-13(19)17-9-4-5-11(15)10(14)7-9/h2-7H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.809 kcal/mol

Physical Properties
Molecular Weight: 295.769 g/mol	logS: -4.71155	SlogP: 3.99142	Reactive groups: 0

Topological Properties
Globularity: 0.0296911	Sterimol/B1: 2.02615	Sterimol/B2: 2.5912	Sterimol/B3: 3.85726
Sterimol/B4: 6.65791	Sterimol/L: 15.0735

Surface and Volume Properties
Accessible surface: 490.518	Positive charged surface: 249.639	Negative charged surface: 240.88	Volume: 253.625
Hydrophobic surface: 405.034	Hydrophilic surface: 85.484

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.