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MMsINC code: MMs01528168

Type: Ionized
Formula: C₁₃H₁₅N₂O₆S-

SMILES:

S(=O)(=O)(N1CCCC1C(=O)[O-])c1ccc(NC(OC)=O)cc1

InChI:

InChI=1/C13H16N2O6S/c1-21-13(18)14-9-4-6-10(7-5-9)22(19,20)15-8-2-3-11(15)12(16)17/h4-7,11H,2-3,8H2,1H3,(H,14,18)(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3722 kcal/mol

Physical Properties
Molecular Weight: 327.337 g/mol	logS: -2.38602	SlogP: -0.2321	Reactive groups: 0

Topological Properties
Globularity: 0.107416	Sterimol/B1: 3.37312	Sterimol/B2: 3.80804	Sterimol/B3: 5.054
Sterimol/B4: 5.55146	Sterimol/L: 16.2382

Surface and Volume Properties
Accessible surface: 519.139	Positive charged surface: 307.524	Negative charged surface: 211.615	Volume: 274.75
Hydrophobic surface: 319.412	Hydrophilic surface: 199.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01528167
ENAMINE-ZINC03886855