MMsINC Database Search


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MMsINC code: MMs02122383

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₃S₂

SMILES:

Clc1sc(Cl)cc1C(=O)CSc1ccccc1C(OC)=O

InChI:

InChI=1/C14H10Cl2O3S2/c1-19-14(18)8-4-2-3-5-11(8)20-7-10(17)9-6-12(15)21-13(9)16/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.062 kcal/mol

Physical Properties
Molecular Weight: 361.269 g/mol	logS: -6.63211	SlogP: 4.8165	Reactive groups: 0

Topological Properties
Globularity: 0.00716143	Sterimol/B1: 2.37333	Sterimol/B2: 2.37755	Sterimol/B3: 3.40114
Sterimol/B4: 7.65173	Sterimol/L: 16.4499

Surface and Volume Properties
Accessible surface: 557.474	Positive charged surface: 233.915	Negative charged surface: 323.558	Volume: 293.625
Hydrophobic surface: 475.558	Hydrophilic surface: 81.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.