MMsINC Database Search


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MMsINC code: MMs02350727

Type: Ionized
Formula: C₁₃H₁₁N₂O₃S-

SMILES:

s1cc(nc1CCNC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C13H12N2O3S/c16-12(9-4-2-1-3-5-9)14-7-6-11-15-10(8-19-11)13(17)18/h1-5,8H,6-7H2,(H,14,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6354 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -2.4446	SlogP: 0.47907	Reactive groups: 0

Topological Properties
Globularity: 0.0222832	Sterimol/B1: 2.87993	Sterimol/B2: 3.00414	Sterimol/B3: 3.5854
Sterimol/B4: 4.52729	Sterimol/L: 17.3136

Surface and Volume Properties
Accessible surface: 499.208	Positive charged surface: 240.452	Negative charged surface: 258.756	Volume: 243.875
Hydrophobic surface: 347.45	Hydrophilic surface: 151.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02350726
NCID-ZINC01727097