MMsINC Database Search


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MMsINC code: MMs02620317

Type: Ionized
Formula: C₁₄H₁₁ClNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(cc2C(=O)[O-])C)cc1

InChI:

InChI=1/C14H12ClNO4S/c1-9-2-7-13(12(8-9)14(17)18)16-21(19,20)11-5-3-10(15)4-6-11/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)=16.6725 kcal/mol

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

Topological Properties
Globularity: 0.335057	Sterimol/B1: 4.19625	Sterimol/B2: 4.67687	Sterimol/B3: 5.25335
Sterimol/B4: 5.93399	Sterimol/L: 11.8266

Surface and Volume Properties
Accessible surface: 489.844	Positive charged surface: 195.764	Negative charged surface: 294.08	Volume: 267.75
Hydrophobic surface: 350.676	Hydrophilic surface: 139.168

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:

MMs02620316
PHARMEK-ZINC01274375