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MMsINC code: MMs01305853

Type: Ionized
Formula: C₁₃H₁₄ClNO₆S-2

SMILES:

Clc1ccc(cc1S(=O)(=O)NC(C(CC)C)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C13H16ClNO6S/c1-3-7(2)11(13(18)19)15-22(20,21)10-6-8(12(16)17)4-5-9(10)14/h4-7,11,15H,3H2,1-2H3,(H,16,17)(H,18,19)/p-2/t7-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2414 kcal/mol

Physical Properties
Molecular Weight: 347.775 g/mol	logS: -3.68926	SlogP: -0.8536	Reactive groups: 0

Topological Properties
Globularity: 0.125532	Sterimol/B1: 3.65166	Sterimol/B2: 4.63275	Sterimol/B3: 4.86315
Sterimol/B4: 6.53244	Sterimol/L: 13.8745

Surface and Volume Properties
Accessible surface: 513.657	Positive charged surface: 214.936	Negative charged surface: 298.72	Volume: 285
Hydrophobic surface: 270.409	Hydrophilic surface: 243.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01305852
ENAMINE-ZINC03205670