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MMsINC code: MMs01005442

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂S

SMILES:

Clc1cc(NC2N(Cc3sccc3)C(=O)c3c2nccc3)c(OC)cc1

InChI:

InChI=1/C19H16ClN3O2S/c1-25-16-7-6-12(20)10-15(16)22-18-17-14(5-2-8-21-17)19(24)23(18)11-13-4-3-9-26-13/h2-10,18,22H,11H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7414 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -4.27297	SlogP: 4.9337	Reactive groups: 0

Topological Properties
Globularity: 0.163168	Sterimol/B1: 2.64251	Sterimol/B2: 5.80371	Sterimol/B3: 5.84643
Sterimol/B4: 7.16873	Sterimol/L: 13.4902

Surface and Volume Properties
Accessible surface: 596.286	Positive charged surface: 346.761	Negative charged surface: 249.525	Volume: 343
Hydrophobic surface: 524.379	Hydrophilic surface: 71.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.