MMsINC Database Search


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MMsINC code: MMs01236529

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃OS

SMILES:

Clc1ccc(Cl)cc1NC(=O)c1sc(nc1-c1ccccc1)N

InChI:

InChI=1/C16H11Cl2N3OS/c17-10-6-7-11(18)12(8-10)20-15(22)14-13(21-16(19)23-14)9-4-2-1-3-5-9/h1-8H,(H2,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0868 kcal/mol

Physical Properties
Molecular Weight: 364.256 g/mol	logS: -6.5638	SlogP: 4.9514	Reactive groups: 0

Topological Properties
Globularity: 0.056355	Sterimol/B1: 2.54996	Sterimol/B2: 2.98242	Sterimol/B3: 4.03174
Sterimol/B4: 9.57957	Sterimol/L: 13.5322

Surface and Volume Properties
Accessible surface: 571.136	Positive charged surface: 250.244	Negative charged surface: 320.892	Volume: 301.625
Hydrophobic surface: 466.978	Hydrophilic surface: 104.158

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.