MMsINC Database Search


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MMsINC code: MMs00046251

Type: Neutral
Formula: C₁₃H₁₁Cl₂NO₂S

SMILES:

Clc1c2c(nc(SC)c1C(OCC)=O)c(Cl)ccc2

InChI:

InChI=1/C13H11Cl2NO2S/c1-3-18-13(17)9-10(15)7-5-4-6-8(14)11(7)16-12(9)19-2/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8746 kcal/mol

Physical Properties
Molecular Weight: 316.208 g/mol	logS: -5.4836	SlogP: 4.4402	Reactive groups: 0

Topological Properties
Globularity: 0.0533445	Sterimol/B1: 2.12671	Sterimol/B2: 4.20904	Sterimol/B3: 4.77322
Sterimol/B4: 7.00371	Sterimol/L: 14.4964

Surface and Volume Properties
Accessible surface: 501.66	Positive charged surface: 232.062	Negative charged surface: 264.715	Volume: 264.125
Hydrophobic surface: 399.733	Hydrophilic surface: 101.927

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.