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MMsINC code: MMs02072450

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1nc2SC=C(n2c1)CC(=O)Nc1ccccc1OC

InChI:

InChI=1/C20H16ClN3O2S/c1-26-18-5-3-2-4-16(18)22-19(25)10-15-12-27-20-23-17(11-24(15)20)13-6-8-14(21)9-7-13/h2-9,11-12H,10H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.47 kcal/mol

Physical Properties
Molecular Weight: 397.886 g/mol	logS: -6.4557	SlogP: 5.145	Reactive groups: 0

Topological Properties
Globularity: 0.069637	Sterimol/B1: 2.28218	Sterimol/B2: 5.35741	Sterimol/B3: 5.44751
Sterimol/B4: 6.57763	Sterimol/L: 18.1057

Surface and Volume Properties
Accessible surface: 652.303	Positive charged surface: 342.456	Negative charged surface: 309.846	Volume: 353.375
Hydrophobic surface: 579.05	Hydrophilic surface: 73.253

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.