MMsINC Database Search


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MMsINC code: MMs01997247

Type: Neutral
Formula: C₁₆H₁₆ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)NC(=O)COc2ccc(cc2)CC)cc1

InChI:

InChI=1/C16H16ClNO4S/c1-2-12-3-7-14(8-4-12)22-11-16(19)18-23(20,21)15-9-5-13(17)6-10-15/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.689 kcal/mol

Physical Properties
Molecular Weight: 353.826 g/mol	logS: -5.37821	SlogP: 2.78627	Reactive groups: 0

Topological Properties
Globularity: 0.0538091	Sterimol/B1: 3.95864	Sterimol/B2: 4.11919	Sterimol/B3: 4.62281
Sterimol/B4: 5.45204	Sterimol/L: 18.1208

Surface and Volume Properties
Accessible surface: 590.801	Positive charged surface: 292.327	Negative charged surface: 298.474	Volume: 306.375
Hydrophobic surface: 455.084	Hydrophilic surface: 135.717

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.