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MMsINC code: MMs01250675

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₅OS

SMILES:

Clc1ccc(Cl)cc1NC(=O)CSc1nnc(n1C)-c1ccncc1

InChI:

InChI=1/C16H13Cl2N5OS/c1-23-15(10-4-6-19-7-5-10)21-22-16(23)25-9-14(24)20-13-8-11(17)2-3-12(13)18/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)=82.6672 kcal/mol

Physical Properties
Molecular Weight: 394.286 g/mol	logS: -6.39306	SlogP: 4.2739	Reactive groups: 0

Topological Properties
Globularity: 0.0066595	Sterimol/B1: 2.10245	Sterimol/B2: 3.18527	Sterimol/B3: 3.21073
Sterimol/B4: 6.91755	Sterimol/L: 19.7467

Surface and Volume Properties
Accessible surface: 615.541	Positive charged surface: 319.062	Negative charged surface: 296.479	Volume: 330.5
Hydrophobic surface: 493.522	Hydrophilic surface: 122.019

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.