MMsINC Database Search


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MMsINC code: MMs01356613

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃S₂

SMILES:

Clc1ccccc1SCCC(OCC(=O)c1sc(Cl)cc1)=O

InChI:

InChI=1/C15H12Cl2O3S2/c16-10-3-1-2-4-12(10)21-8-7-15(19)20-9-11(18)13-5-6-14(17)22-13/h1-6H,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6938 kcal/mol

Physical Properties
Molecular Weight: 375.296 g/mol	logS: -6.38213	SlogP: 4.9632	Reactive groups: 1

Topological Properties
Globularity: 0.00521526	Sterimol/B1: 2.37314	Sterimol/B2: 2.37711	Sterimol/B3: 3.15675
Sterimol/B4: 6.48263	Sterimol/L: 20.0256

Surface and Volume Properties
Accessible surface: 608.287	Positive charged surface: 240.561	Negative charged surface: 367.726	Volume: 309.625
Hydrophobic surface: 505.77	Hydrophilic surface: 102.517

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.