MMsINC Database Search


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MMsINC code: MMs00863754

Type: Neutral
Formula: C₁₆H₁₆ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(OC)=O)c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3456 kcal/mol

Physical Properties
Molecular Weight: 353.826 g/mol	logS: -4.73868	SlogP: 3.01672	Reactive groups: 1

Topological Properties
Globularity: 0.13711	Sterimol/B1: 2.25624	Sterimol/B2: 3.30108	Sterimol/B3: 4.49955
Sterimol/B4: 10.7306	Sterimol/L: 14.612

Surface and Volume Properties
Accessible surface: 577.365	Positive charged surface: 313.175	Negative charged surface: 264.19	Volume: 309
Hydrophobic surface: 494.712	Hydrophilic surface: 82.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.