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IFLAB-ZINC04291860

MMsINC code: MMs02036596

Type: Ionized
Formula: C₁₃H₁₃N₄O₅S-

SMILES:

S1\C(\NC(=O)C1CC(=O)NC(C(=O)[O-])C)=N/N=C/c1occc1

InChI:

InChI=1/C13H14N4O5S/c1-7(12(20)21)15-10(18)5-9-11(19)16-13(23-9)17-14-6-8-3-2-4-22-8/h2-4,6-7,9H,5H2,1H3,(H,15,18)(H,20,21)(H,16,17,19)/p-1/b14-6+/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0644 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.336 g/mol	logS: -3.83857	SlogP: -1.1542	Reactive groups: 0

Topological Properties
Globularity: 0.0384276	Sterimol/B1: 2.38171	Sterimol/B2: 2.73506	Sterimol/B3: 5.06251
Sterimol/B4: 6.89553	Sterimol/L: 19.3235

Surface and Volume Properties
Accessible surface: 576.765	Positive charged surface: 294.497	Negative charged surface: 282.269	Volume: 282.625
Hydrophobic surface: 277.702	Hydrophilic surface: 299.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02036595
IFLAB-ZINC04291860