MMsINC Database Search


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MMsINC code: MMs00271794

Type: Ionized
Formula: C₁₂H₁₁N₂O₄S-

SMILES:

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

InChI:

InChI=1/C12H12N2O4S/c1-7-3-2-4-8(5-7)13-10-11(17)14(6-9(15)16)12(18)19-10/h2-5,10,13H,6H2,1H3,(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9313 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -3.44285	SlogP: 0.17832	Reactive groups: 0

Topological Properties
Globularity: 0.062209	Sterimol/B1: 3.09677	Sterimol/B2: 3.87563	Sterimol/B3: 4.1404
Sterimol/B4: 5.86971	Sterimol/L: 13.2535

Surface and Volume Properties
Accessible surface: 463.978	Positive charged surface: 219.254	Negative charged surface: 244.725	Volume: 238.125
Hydrophobic surface: 266.594	Hydrophilic surface: 197.384

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

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Parent related molecule:

MMs00271793
ASINEX-ZINC02455804