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MMsINC code: MMs02293675

Type: Ionized
Formula: C₁₃H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(NC(=O)NC(C(C)C)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C13H18N2O5S/c1-8(2)11(12(16)17)14-13(18)15-21(19,20)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.2942 kcal/mol

Physical Properties
Molecular Weight: 313.354 g/mol	logS: -3.11224	SlogP: -0.24258	Reactive groups: 0

Topological Properties
Globularity: 0.126078	Sterimol/B1: 2.59048	Sterimol/B2: 3.47495	Sterimol/B3: 4.94705
Sterimol/B4: 7.35515	Sterimol/L: 15.0855

Surface and Volume Properties
Accessible surface: 538.069	Positive charged surface: 282.049	Negative charged surface: 256.02	Volume: 275.875
Hydrophobic surface: 320.932	Hydrophilic surface: 217.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02293674
NCID-ZINC01655047