MMsINC Database Search


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MMsINC code: MMs00268859

Type: Ionized
Formula: C₁₃H₁₃N₂O₄S-

SMILES:

S1C(Nc2cc(ccc2)C)C(=O)N(CCC(=O)[O-])C1=O

InChI:

InChI=1/C13H14N2O4S/c1-8-3-2-4-9(7-8)14-11-12(18)15(13(19)20-11)6-5-10(16)17/h2-4,7,11,14H,5-6H2,1H3,(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4159 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -3.32477	SlogP: 0.56842	Reactive groups: 0

Topological Properties
Globularity: 0.0459707	Sterimol/B1: 2.17235	Sterimol/B2: 3.07634	Sterimol/B3: 4.50885
Sterimol/B4: 6.39671	Sterimol/L: 16.0371

Surface and Volume Properties
Accessible surface: 515.352	Positive charged surface: 254.977	Negative charged surface: 260.375	Volume: 255.75
Hydrophobic surface: 290.483	Hydrophilic surface: 224.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00268858
ASINEX-ZINC02318583