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MMsINC code: MMs01005441

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4187 kcal/mol

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

Topological Properties
Globularity: 0.305143	Sterimol/B1: 2.53119	Sterimol/B2: 4.21831	Sterimol/B3: 7.64466
Sterimol/B4: 8.63955	Sterimol/L: 13.2988

Surface and Volume Properties
Accessible surface: 591.267	Positive charged surface: 340.026	Negative charged surface: 251.241	Volume: 340.875
Hydrophobic surface: 521.502	Hydrophilic surface: 69.765

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.