MMsINC Database Search


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MMsINC code: MMs01997837

Type: Neutral
Formula: C₁₆H₁₄Cl₃NO₄S

SMILES:

ClC(Cl)(Cl)C(S(=O)(=O)c1ccccc1)NC(OCc1ccccc1)=O

InChI:

InChI=1/C16H14Cl3NO4S/c17-16(18,19)14(25(22,23)13-9-5-2-6-10-13)20-15(21)24-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4808 kcal/mol

Physical Properties
Molecular Weight: 422.716 g/mol	logS: -5.83135	SlogP: 4.7693	Reactive groups: 0

Topological Properties
Globularity: 0.0984191	Sterimol/B1: 3.47623	Sterimol/B2: 4.06523	Sterimol/B3: 5.89539
Sterimol/B4: 6.44012	Sterimol/L: 15.0819

Surface and Volume Properties
Accessible surface: 594.688	Positive charged surface: 227.662	Negative charged surface: 367.025	Volume: 338.375
Hydrophobic surface: 365.406	Hydrophilic surface: 229.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.