MMsINC Database Search


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MMsINC code: MMs03753757

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₃S

SMILES:

Clc1cc(Cl)ccc1C(=O)CSc1ccccc1C(O)=O

InChI:

InChI=1/C15H10Cl2O3S/c16-9-5-6-10(12(17)7-9)13(18)8-21-14-4-2-1-3-11(14)15(19)20/h1-7H,8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0674 kcal/mol

Physical Properties
Molecular Weight: 341.214 g/mol	logS: -5.94351	SlogP: 4.6666	Reactive groups: 0

Topological Properties
Globularity: 0.00334121	Sterimol/B1: 2.37443	Sterimol/B2: 2.37565	Sterimol/B3: 2.87117
Sterimol/B4: 7.06232	Sterimol/L: 16.3104

Surface and Volume Properties
Accessible surface: 533.918	Positive charged surface: 216.755	Negative charged surface: 317.163	Volume: 282.125
Hydrophobic surface: 400.121	Hydrophilic surface: 133.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03753758
PUBCHEM-ZINC06473651