MMsINC Database Search


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MMsINC code: MMs02165287

Type: Ionized
Formula: C₁₈H₁₆ClO₃S-

SMILES:

Clc1ccc(cc1)C(=O)CC(SCCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H17ClO3S/c19-15-8-6-13(7-9-15)16(20)12-17(23-11-10-18(21)22)14-4-2-1-3-5-14/h1-9,17H,10-12H2,(H,21,22)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.362 kcal/mol

Physical Properties
Molecular Weight: 347.842 g/mol	logS: -5.20399	SlogP: 3.6228	Reactive groups: 0

Topological Properties
Globularity: 0.101676	Sterimol/B1: 2.15358	Sterimol/B2: 3.3953	Sterimol/B3: 4.33621
Sterimol/B4: 9.74528	Sterimol/L: 15.4868

Surface and Volume Properties
Accessible surface: 600.42	Positive charged surface: 279.819	Negative charged surface: 320.601	Volume: 320.25
Hydrophobic surface: 452.773	Hydrophilic surface: 147.647

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:

MMs02165286
MAYBRIDGE-ZINC04321784