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MMsINC code: MMs02041702

Type: Neutral
Formula: C₁₆H₁₀ClFN₄S₂

SMILES:

Clc1cccc(F)c1CSC1=Nn2c(nnc2-c2sccc2)C=C1

InChI:

InChI=1/C16H10ClFN4S2/c17-11-3-1-4-12(18)10(11)9-24-15-7-6-14-19-20-16(22(14)21-15)13-5-2-8-23-13/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.157 kcal/mol

Physical Properties
Molecular Weight: 376.867 g/mol	logS: -7.02869	SlogP: 5.1873	Reactive groups: 0

Topological Properties
Globularity: 0.065039	Sterimol/B1: 3.8896	Sterimol/B2: 4.71805	Sterimol/B3: 5.28109
Sterimol/B4: 6.8284	Sterimol/L: 15.2409

Surface and Volume Properties
Accessible surface: 569.966	Positive charged surface: 228.569	Negative charged surface: 341.396	Volume: 311.875
Hydrophobic surface: 484.249	Hydrophilic surface: 85.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.