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MMsINC code: MMs00426484

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂S

SMILES:

Clc1cc(-n2c(nnc2SCC(O)=O)CNc2ccc(cc2)C)ccc1

InChI:

InChI=1/C18H17ClN4O2S/c1-12-5-7-14(8-6-12)20-10-16-21-22-18(26-11-17(24)25)23(16)15-4-2-3-13(19)9-15/h2-9,20H,10-11H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8788 kcal/mol

Physical Properties
Molecular Weight: 388.879 g/mol	logS: -5.92462	SlogP: 4.28432	Reactive groups: 0

Topological Properties
Globularity: 0.0787238	Sterimol/B1: 3.45836	Sterimol/B2: 3.68057	Sterimol/B3: 4.40804
Sterimol/B4: 7.08171	Sterimol/L: 19.113

Surface and Volume Properties
Accessible surface: 653.417	Positive charged surface: 328.959	Negative charged surface: 324.457	Volume: 344.625
Hydrophobic surface: 467.158	Hydrophilic surface: 186.259

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

MMs00426485
ASINEX-ZINC04994018