MMsINC Database Search


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MMsINC code: MMs01314904

Type: Ionized
Formula: C₁₃H₉ClNO₄S-

SMILES:

Clc1ccccc1NS(=O)(=O)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H10ClNO4S/c14-11-3-1-2-4-12(11)15-20(18,19)10-7-5-9(6-8-10)13(16)17/h1-8,15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5958 kcal/mol

Physical Properties
Molecular Weight: 310.737 g/mol	logS: -4.01086	SlogP: 1.5043	Reactive groups: 0

Topological Properties
Globularity: 0.303126	Sterimol/B1: 2.96931	Sterimol/B2: 3.38046	Sterimol/B3: 5.8219
Sterimol/B4: 6.83701	Sterimol/L: 11.5885

Surface and Volume Properties
Accessible surface: 461.345	Positive charged surface: 181.267	Negative charged surface: 280.078	Volume: 251.5
Hydrophobic surface: 292.713	Hydrophilic surface: 168.632

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:

MMs01314903
ENAMINE-ZINC03223733