MMsINC Database Search


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MMsINC code: MMs01259592

Type: Neutral
Formula: C₁₃H₁₀Cl₂O₂S

SMILES:

Clc1cc(Cl)ccc1COC(=O)c1sc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.69 kcal/mol

Physical Properties
Molecular Weight: 301.193 g/mol	logS: -5.12315	SlogP: 4.98672	Reactive groups: 0

Topological Properties
Globularity: 0.00760595	Sterimol/B1: 2.37986	Sterimol/B2: 2.51229	Sterimol/B3: 2.94859
Sterimol/B4: 6.28334	Sterimol/L: 15.615

Surface and Volume Properties
Accessible surface: 505.691	Positive charged surface: 191.93	Negative charged surface: 313.762	Volume: 252.625
Hydrophobic surface: 463.928	Hydrophilic surface: 41.763

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.