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MMsINC code: MMs02221329

Type: Ionized
Formula: C₁₁H₁₄N₃O₅S-

SMILES:

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

InChI:

InChI=1/C11H15N3O5S/c1-7-2-4-8(5-3-7)20(18,19)14-9(10(15)16)6-13-11(12)17/h2-5,9,14H,6H2,1H3,(H,15,16)(H3,12,13,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.3514 kcal/mol

Physical Properties
Molecular Weight: 300.315 g/mol	logS: -2.07285	SlogP: -1.93988	Reactive groups: 0

Topological Properties
Globularity: 0.120808	Sterimol/B1: 2.94552	Sterimol/B2: 3.3217	Sterimol/B3: 5.69909
Sterimol/B4: 5.83501	Sterimol/L: 14.3148

Surface and Volume Properties
Accessible surface: 494.81	Positive charged surface: 260.502	Negative charged surface: 234.308	Volume: 251.375
Hydrophobic surface: 239.939	Hydrophilic surface: 254.871

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02221328
NCID-ZINC01558331