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MMsINC code: MMs02159906

Type: Ionized
Formula: C₁₆H₁₃ClNO₂S₂-

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)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0019 kcal/mol

Physical Properties
Molecular Weight: 350.87 g/mol	logS: -7.12185	SlogP: 4.19428	Reactive groups: 0

Topological Properties
Globularity: 0.0648662	Sterimol/B1: 3.65299	Sterimol/B2: 4.43509	Sterimol/B3: 4.53142
Sterimol/B4: 5.36146	Sterimol/L: 17.1875

Surface and Volume Properties
Accessible surface: 563.765	Positive charged surface: 234.847	Negative charged surface: 328.917	Volume: 306.125
Hydrophobic surface: 371.496	Hydrophilic surface: 192.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02159905
MAYBRIDGE-ZINC03045716