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MMsINC code: MMs02236813

Type: Ionized
Formula: C₁₃H₁₇N₂O₅S-

SMILES:

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

InChI:

InChI=1/C13H18N2O5S/c1-9-3-5-10(6-4-9)21(19,20)15-11(13(17)18)7-8-12(16)14-2/h3-6,11,15H,7-8H2,1-2H3,(H,14,16)(H,17,18)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0175 kcal/mol

Physical Properties
Molecular Weight: 313.354 g/mol	logS: -2.20933	SlogP: -1.08198	Reactive groups: 0

Topological Properties
Globularity: 0.168852	Sterimol/B1: 2.97441	Sterimol/B2: 3.3506	Sterimol/B3: 4.24685
Sterimol/B4: 7.63329	Sterimol/L: 12.4833

Surface and Volume Properties
Accessible surface: 510.786	Positive charged surface: 291.259	Negative charged surface: 219.527	Volume: 277.125
Hydrophobic surface: 316.976	Hydrophilic surface: 193.81

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:

MMs02236812
NCID-ZINC01578930