MMsINC Database Search


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MMsINC code: MMs01686898

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1cc(S(=O)(=O)Nc2cc(ccc2C)C(O)=O)ccc1

InChI:

InChI=1/C14H12ClNO4S/c1-9-5-6-10(14(17)18)7-13(9)16-21(19,20)12-4-2-3-11(15)8-12/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)=42.3171 kcal/mol

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

Topological Properties
Globularity: 0.272205	Sterimol/B1: 2.28979	Sterimol/B2: 2.87864	Sterimol/B3: 5.39228
Sterimol/B4: 8.84094	Sterimol/L: 12.117

Surface and Volume Properties
Accessible surface: 499.739	Positive charged surface: 216.497	Negative charged surface: 283.242	Volume: 268
Hydrophobic surface: 335.788	Hydrophilic surface: 163.951

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

MMs01686899
ENAMINE-ZINC06623247