MMsINC Database Search


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MMsINC code: MMs01686954

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1ccccc1S(=O)(=O)Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C14H12ClNO4S/c1-9-6-7-10(14(17)18)8-12(9)16-21(19,20)13-5-3-2-4-11(13)15/h2-8,16H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4829 kcal/mol

Physical Properties
Molecular Weight: 325.772 g/mol	logS: -3.91088	SlogP: 3.14742	Reactive groups: 0

Topological Properties
Globularity: 0.127659	Sterimol/B1: 3.44576	Sterimol/B2: 3.54526	Sterimol/B3: 4.40723
Sterimol/B4: 8.08826	Sterimol/L: 12.3513

Surface and Volume Properties
Accessible surface: 484.025	Positive charged surface: 231.243	Negative charged surface: 252.782	Volume: 268
Hydrophobic surface: 337.364	Hydrophilic surface: 146.661

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01686955
ENAMINE-ZINC06623300