MMsINC Database Search


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MMsINC code: MMs02844378

Type: Ionized
Formula: C₁₃H₇Cl₂O₄S-

SMILES:

Clc1c(Cl)c(OCC(=O)[O-])ccc1C(=O)c1ccsc1

InChI:

InChI=1/C13H8Cl2O4S/c14-11-8(13(18)7-3-4-20-6-7)1-2-9(12(11)15)19-5-10(16)17/h1-4,6H,5H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3793 kcal/mol

Physical Properties
Molecular Weight: 330.167 g/mol	logS: -4.88669	SlogP: 2.4146	Reactive groups: 0

Topological Properties
Globularity: 0.106734	Sterimol/B1: 2.40269	Sterimol/B2: 3.09666	Sterimol/B3: 5.5533
Sterimol/B4: 5.8651	Sterimol/L: 15.7413

Surface and Volume Properties
Accessible surface: 504.397	Positive charged surface: 159.304	Negative charged surface: 345.092	Volume: 260.25
Hydrophobic surface: 372.713	Hydrophilic surface: 131.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02844377
PUBCHEM-ZINC02002591