MMsINC Database Search


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MMsINC code: MMs03032030

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₄S

SMILES:

ClC(Cl)C(=O)N(Cc1ccc(S(=O)(=O)C)cc1)CCO

InChI:

InChI=1/C12H15Cl2NO4S/c1-20(18,19)10-4-2-9(3-5-10)8-15(6-7-16)12(17)11(13)14/h2-5,11,16H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2026 kcal/mol

Physical Properties
Molecular Weight: 340.227 g/mol	logS: -2.77446	SlogP: 1.901	Reactive groups: 0

Topological Properties
Globularity: 0.0853418	Sterimol/B1: 3.2916	Sterimol/B2: 3.66859	Sterimol/B3: 4.83509
Sterimol/B4: 5.73549	Sterimol/L: 14.9607

Surface and Volume Properties
Accessible surface: 523.939	Positive charged surface: 243.216	Negative charged surface: 280.722	Volume: 277.375
Hydrophobic surface: 268.327	Hydrophilic surface: 255.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.