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MMsINC code: MMs02159905

Type: Neutral
Formula: C₁₆H₁₄ClNO₂S₂

SMILES:

Clc1ccc(cc1)-c1c(C#N)c(sc1C(O)=O)SC(CC)C

InChI:

InChI=1/C16H14ClNO2S2/c1-3-9(2)21-16-12(8-18)13(14(22-16)15(19)20)10-4-6-11(17)7-5-10/h4-7,9H,3H2,1-2H3,(H,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8829 kcal/mol

Physical Properties
Molecular Weight: 351.878 g/mol	logS: -6.8614	SlogP: 5.52898	Reactive groups: 0

Topological Properties
Globularity: 0.0800403	Sterimol/B1: 2.32703	Sterimol/B2: 4.1207	Sterimol/B3: 4.98463
Sterimol/B4: 6.98347	Sterimol/L: 16.9364

Surface and Volume Properties
Accessible surface: 567.06	Positive charged surface: 279.488	Negative charged surface: 287.573	Volume: 307.875
Hydrophobic surface: 366.175	Hydrophilic surface: 200.885

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02159906
MAYBRIDGE-ZINC03045716