MMsINC Database Search


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MMsINC code: MMs02146602

Type: Neutral
Formula: C₁₁H₈Cl₂O₂S

SMILES:

Clc1sc2c(cc(Cl)cc2)c1CC(OC)=O

InChI:

InChI=1/C11H8Cl2O2S/c1-15-10(14)5-8-7-4-6(12)2-3-9(7)16-11(8)13/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4653 kcal/mol

Physical Properties
Molecular Weight: 275.155 g/mol	logS: -5.10835	SlogP: 3.92357	Reactive groups: 1

Topological Properties
Globularity: 0.0908382	Sterimol/B1: 2.18629	Sterimol/B2: 3.96681	Sterimol/B3: 4.35998
Sterimol/B4: 6.62165	Sterimol/L: 12.6187

Surface and Volume Properties
Accessible surface: 453.707	Positive charged surface: 195.606	Negative charged surface: 254.334	Volume: 224
Hydrophobic surface: 421.69	Hydrophilic surface: 32.017

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.