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MMsINC code: MMs01867288

Type: Neutral
Formula: C₁₅H₁₃ClN₄OS

SMILES:

Clc1cc(C)c(NC(=O)CSc2[nH]c3cccnc3n2)cc1

InChI:

InChI=1/C15H13ClN4OS/c1-9-7-10(16)4-5-11(9)18-13(21)8-22-15-19-12-3-2-6-17-14(12)20-15/h2-7H,8H2,1H3,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5731 kcal/mol

Physical Properties
Molecular Weight: 332.815 g/mol	logS: -6.29783	SlogP: 3.65052	Reactive groups: 0

Topological Properties
Globularity: 0.00943748	Sterimol/B1: 2.03402	Sterimol/B2: 2.27309	Sterimol/B3: 2.92309
Sterimol/B4: 6.59151	Sterimol/L: 19.6269

Surface and Volume Properties
Accessible surface: 563.595	Positive charged surface: 304.79	Negative charged surface: 258.805	Volume: 288.75
Hydrophobic surface: 419.81	Hydrophilic surface: 143.785

Pharmacophoric Properties
Hydrogen bond donors: 3	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.