MMsINC Database Search


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MMsINC code: MMs00271819

Type: Ionized
Formula: C₁₁H₉N₂O₄S-

SMILES:

S1C(Nc2ccccc2C(=O)[O-])C(=O)N(C)C1=O

InChI:

InChI=1/C11H10N2O4S/c1-13-9(14)8(18-11(13)17)12-7-5-3-2-4-6(7)10(15)16/h2-5,8,12H,1H3,(H,15,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9687 kcal/mol

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

Topological Properties
Globularity: 0.0640954	Sterimol/B1: 3.61543	Sterimol/B2: 4.1818	Sterimol/B3: 4.48337
Sterimol/B4: 4.71389	Sterimol/L: 13.3483

Surface and Volume Properties
Accessible surface: 442.563	Positive charged surface: 213.532	Negative charged surface: 229.031	Volume: 221.375
Hydrophobic surface: 237.778	Hydrophilic surface: 204.785

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:

MMs00271818
ASINEX-ZINC02458568