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MMsINC code: MMs03216927

Type: Ionized
Formula: C₁₅H₁₄ClN₂O₇S-

SMILES:

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

InChI:

InChI=1/C15H15ClN2O7S/c1-9(19)24-8-25-15(20)11-5-14(26(17,21)22)12(16)6-13(11)18-7-10-3-2-4-23-10/h2-6H,7-8H2,1H3,(H3,17,18,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2819 kcal/mol

Physical Properties
Molecular Weight: 401.803 g/mol	logS: -4.18886	SlogP: 2.4605	Reactive groups: 0

Topological Properties
Globularity: 0.124014	Sterimol/B1: 2.14783	Sterimol/B2: 2.4404	Sterimol/B3: 5.38725
Sterimol/B4: 11.6034	Sterimol/L: 14.5742

Surface and Volume Properties
Accessible surface: 628.269	Positive charged surface: 281.012	Negative charged surface: 347.257	Volume: 322.375
Hydrophobic surface: 420.349	Hydrophilic surface: 207.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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

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Parent related molecule:

MMs03216926
PUBCHEM-ZINC05161472