MMsINC Database Search


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MMsINC code: MMs02555090

Type: Ionized
Formula: C₁₄H₁₁ClNO₄S-

SMILES:

Clc1cc(S(=O)(=O)NCc2ccc(cc2)C(=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6244 kcal/mol

Physical Properties
Molecular Weight: 324.764 g/mol	logS: -3.9549	SlogP: 1.4484	Reactive groups: 0

Topological Properties
Globularity: 0.100673	Sterimol/B1: 2.81834	Sterimol/B2: 2.90106	Sterimol/B3: 5.13968
Sterimol/B4: 6.61152	Sterimol/L: 14.8755

Surface and Volume Properties
Accessible surface: 515.299	Positive charged surface: 205.47	Negative charged surface: 309.829	Volume: 270.625
Hydrophobic surface: 336.081	Hydrophilic surface: 179.218

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:

MMs02555089
OTAVA-ZINC00387295