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MMsINC code: MMs00892950

Type: Ionized
Formula: C₁₃H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C13H16N2O5S/c1-8(13(17)18)14-21(19,20)11-3-4-12-10(7-11)5-6-15(12)9(2)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,17,18)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.727 kcal/mol

Physical Properties
Molecular Weight: 311.338 g/mol	logS: -2.09369	SlogP: -0.98773	Reactive groups: 0

Topological Properties
Globularity: 0.119348	Sterimol/B1: 2.12331	Sterimol/B2: 3.8628	Sterimol/B3: 4.37662
Sterimol/B4: 6.19717	Sterimol/L: 15.2045

Surface and Volume Properties
Accessible surface: 508.376	Positive charged surface: 270.402	Negative charged surface: 237.975	Volume: 267.625
Hydrophobic surface: 293.221	Hydrophilic surface: 215.155

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:

MMs00892949
CHEMDIV-ZINC02928246