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MMsINC code: MMs00312810

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂S

SMILES:

Clc1cc(N2C(=O)c3c(N=C2SCC(=O)NCC=C)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7166 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -6.36025	SlogP: 4.0233	Reactive groups: 0

Topological Properties
Globularity: 0.0525013	Sterimol/B1: 4.08959	Sterimol/B2: 4.26753	Sterimol/B3: 6.72644
Sterimol/B4: 7.48656	Sterimol/L: 16.5335

Surface and Volume Properties
Accessible surface: 649.531	Positive charged surface: 340.549	Negative charged surface: 308.983	Volume: 344.125
Hydrophobic surface: 482.255	Hydrophilic surface: 167.276

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.