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MMsINC code: MMs00829476

Type: Ionized
Formula: C₁₂H₉ClN₂O₅S-2

SMILES:

Clc1cc(NCc2occc2)c(cc1S(=O)([O-])=[NH])C(=O)[O-]

InChI:

InChI=1/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H3,14,16,17,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5459 kcal/mol

Physical Properties
Molecular Weight: 328.732 g/mol	logS: -3.91595	SlogP: 1.1466	Reactive groups: 0

Topological Properties
Globularity: 0.0163708	Sterimol/B1: 3.21852	Sterimol/B2: 3.23954	Sterimol/B3: 5.01768
Sterimol/B4: 5.29766	Sterimol/L: 15.4215

Surface and Volume Properties
Accessible surface: 495.423	Positive charged surface: 161.612	Negative charged surface: 333.81	Volume: 256.125
Hydrophobic surface: 298.3	Hydrophilic surface: 197.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 5	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:

MMs00829475
CHEMDIV-ZINC00035804