MMsINC Database Search


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MMsINC code: MMs01389253

Type: Neutral
Formula: C₁₃H₁₀Cl₂O₂S

SMILES:

Clc1cccc(Cl)c1COC(=O)c1sccc1C

InChI:

InChI=1/C13H10Cl2O2S/c1-8-5-6-18-12(8)13(16)17-7-9-10(14)3-2-4-11(9)15/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0227 kcal/mol

Physical Properties
Molecular Weight: 301.193 g/mol	logS: -4.97023	SlogP: 4.98672	Reactive groups: 0

Topological Properties
Globularity: 0.0890799	Sterimol/B1: 2.17929	Sterimol/B2: 4.74489	Sterimol/B3: 4.7463
Sterimol/B4: 6.1441	Sterimol/L: 14.4152

Surface and Volume Properties
Accessible surface: 499.631	Positive charged surface: 194.088	Negative charged surface: 305.543	Volume: 252.75
Hydrophobic surface: 469.901	Hydrophilic surface: 29.73

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.