MMsINC Database Search


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MMsINC code: MMs00344506

Type: Ionized
Formula: C₁₄H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1c(noc1C)C

InChI:

InChI=1/C14H16N2O5S/c1-9-13(10(2)21-15-9)22(19,20)16-12(14(17)18)8-11-6-4-3-5-7-11/h3-7,12,16H,8H2,1-2H3,(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0277 kcal/mol

Physical Properties
Molecular Weight: 323.349 g/mol	logS: -2.58165	SlogP: -0.06909	Reactive groups: 0

Topological Properties
Globularity: 0.191005	Sterimol/B1: 2.23681	Sterimol/B2: 3.56765	Sterimol/B3: 5.69696
Sterimol/B4: 6.78013	Sterimol/L: 13.584

Surface and Volume Properties
Accessible surface: 508.752	Positive charged surface: 239.445	Negative charged surface: 269.307	Volume: 279.375
Hydrophobic surface: 366.149	Hydrophilic surface: 142.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00344505
ASINEX-ZINC04502795