MMsINC Database Search


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MMsINC code: MMs02160836

Type: Ionized
Formula: C₁₆H₁₃ClNO₂S₂-

SMILES:

Clc1ccc(cc1)-c1c(C#N)c(sc1C(=O)[O-])SCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2389 kcal/mol

Physical Properties
Molecular Weight: 350.87 g/mol	logS: -7.30986	SlogP: 4.19588	Reactive groups: 0

Topological Properties
Globularity: 0.0678393	Sterimol/B1: 3.50418	Sterimol/B2: 4.51592	Sterimol/B3: 4.62189
Sterimol/B4: 5.71335	Sterimol/L: 18.0483

Surface and Volume Properties
Accessible surface: 583.541	Positive charged surface: 257.044	Negative charged surface: 326.497	Volume: 308
Hydrophobic surface: 393.914	Hydrophilic surface: 189.627

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

search links for this molecule:

Parent related molecule:

MMs02160835
MAYBRIDGE-ZINC03126587