MMsINC Database Search


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MMsINC code: MMs01304552

Type: Neutral
Formula: C₁₆H₁₄Cl₃NO₄S

SMILES:

ClC(Cl)(Cl)C(OC(CNS(=O)(=O)c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C16H14Cl3NO4S/c17-16(18,19)15(21)24-14(12-7-3-1-4-8-12)11-20-25(22,23)13-9-5-2-6-10-13/h1-10,14,20H,11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8065 kcal/mol

Physical Properties
Molecular Weight: 422.716 g/mol	logS: -5.80669	SlogP: 4.135	Reactive groups: 0

Topological Properties
Globularity: 0.197561	Sterimol/B1: 2.81192	Sterimol/B2: 3.71353	Sterimol/B3: 5.37456
Sterimol/B4: 9.72651	Sterimol/L: 13.6474

Surface and Volume Properties
Accessible surface: 621.181	Positive charged surface: 213.977	Negative charged surface: 407.203	Volume: 336.375
Hydrophobic surface: 368.328	Hydrophilic surface: 252.853

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.