MMsINC Database Search


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MMsINC code: MMs02351830

Type: Ionized
Formula: C₁₄H₁₁ClNO₄S-

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(cc2)C)ccc1C(=O)[O-]

InChI:

InChI=1/C14H12ClNO4S/c1-9-2-5-11(6-3-9)21(19,20)16-10-4-7-12(14(17)18)13(15)8-10/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)=30.8815 kcal/mol

Physical Properties
Molecular Weight: 324.764 g/mol	logS: -4.48478	SlogP: 1.81272	Reactive groups: 0

Topological Properties
Globularity: 0.177021	Sterimol/B1: 2.96314	Sterimol/B2: 3.95908	Sterimol/B3: 4.38557
Sterimol/B4: 7.75854	Sterimol/L: 13.806

Surface and Volume Properties
Accessible surface: 509.758	Positive charged surface: 207.465	Negative charged surface: 302.293	Volume: 270.25
Hydrophobic surface: 342.908	Hydrophilic surface: 166.85

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:

MMs02351829
NCID-ZINC01728490