MMsINC Database Search


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MMsINC code: MMs00054109

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₅OS

SMILES:

Clc1ccccc1NC(=O)CSc1nnc(n1C)-c1ccc(Cl)nc1

InChI:

InChI=1/C16H13Cl2N5OS/c1-23-15(10-6-7-13(18)19-8-10)21-22-16(23)25-9-14(24)20-12-5-3-2-4-11(12)17/h2-8H,9H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2119 kcal/mol

Physical Properties
Molecular Weight: 394.286 g/mol	logS: -6.70432	SlogP: 4.2739	Reactive groups: 0

Topological Properties
Globularity: 0.00635061	Sterimol/B1: 2.11458	Sterimol/B2: 2.17385	Sterimol/B3: 3.05246
Sterimol/B4: 6.74633	Sterimol/L: 21.6242

Surface and Volume Properties
Accessible surface: 617.492	Positive charged surface: 296.873	Negative charged surface: 320.618	Volume: 330.625
Hydrophobic surface: 488.199	Hydrophilic surface: 129.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.