MMsINC Database Search


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MMsINC code: MMs00271817

Type: Ionized
Formula: C₁₁H₉N₂O₄S-

SMILES:

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

InChI:

InChI=1/C11H10N2O4S/c1-13-9(14)8(18-11(13)17)12-7-4-2-3-6(5-7)10(15)16/h2-5,8,12H,1H3,(H,15,16)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7318 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -2.94249	SlogP: 0.1133	Reactive groups: 0

Topological Properties
Globularity: 0.0636854	Sterimol/B1: 3.78321	Sterimol/B2: 4.05838	Sterimol/B3: 4.10828
Sterimol/B4: 4.95599	Sterimol/L: 14.1663

Surface and Volume Properties
Accessible surface: 450.672	Positive charged surface: 218.017	Negative charged surface: 232.655	Volume: 222.875
Hydrophobic surface: 226.668	Hydrophilic surface: 224.004

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:

MMs00271816
ASINEX-ZINC02458563