MMsINC Database Search


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MMsINC code: MMs01979337

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)NC(=O)COc2ccccc2)cc1

InChI:

InChI=1/C14H12ClNO4S/c15-11-6-8-13(9-7-11)21(18,19)16-14(17)10-20-12-4-2-1-3-5-12/h1-9H,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9357 kcal/mol

Physical Properties
Molecular Weight: 325.772 g/mol	logS: -4.38907	SlogP: 2.2239	Reactive groups: 0

Topological Properties
Globularity: 0.0779533	Sterimol/B1: 3.29593	Sterimol/B2: 4.64785	Sterimol/B3: 4.8193
Sterimol/B4: 5.31358	Sterimol/L: 15.8319

Surface and Volume Properties
Accessible surface: 542.071	Positive charged surface: 239.007	Negative charged surface: 303.064	Volume: 270.5
Hydrophobic surface: 428.528	Hydrophilic surface: 113.543

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.