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MMsINC code: MMs00227160

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂S

SMILES:

Clc1ccc(NCc2nnc(SCC(OC)=O)n2-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1564 kcal/mol

Physical Properties
Molecular Weight: 388.879 g/mol	logS: -5.86303	SlogP: 4.0643	Reactive groups: 1

Topological Properties
Globularity: 0.0624201	Sterimol/B1: 2.81505	Sterimol/B2: 3.28415	Sterimol/B3: 3.89636
Sterimol/B4: 7.51165	Sterimol/L: 20.8238

Surface and Volume Properties
Accessible surface: 655.248	Positive charged surface: 357.798	Negative charged surface: 297.451	Volume: 348.25
Hydrophobic surface: 523.2	Hydrophilic surface: 132.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.