MMsINC Database Search


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MMsINC code: MMs01552851

Type: Ionized
Formula: C₁₄H₁₁ClNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(ccc2C)C(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4409 kcal/mol

Physical Properties
Molecular Weight: 324.764 g/mol	logS: -4.17133	SlogP: 1.81272	Reactive groups: 0

Topological Properties
Globularity: 0.432926	Sterimol/B1: 2.27269	Sterimol/B2: 4.19368	Sterimol/B3: 5.65947
Sterimol/B4: 7.61532	Sterimol/L: 11.5948

Surface and Volume Properties
Accessible surface: 488.18	Positive charged surface: 183.329	Negative charged surface: 304.851	Volume: 270.75
Hydrophobic surface: 323.254	Hydrophilic surface: 164.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01552850
ENAMINE-ZINC04809562