MMsINC Database Search


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MMsINC code: MMs00832420

Type: Neutral
Formula: C₁₄H₁₂N₂O₄S

SMILES:

S(CC(=O)Nc1cc(C(O)=O)c(O)cc1)c1ncccc1

InChI:

InChI=1/C14H12N2O4S/c17-11-5-4-9(7-10(11)14(19)20)16-12(18)8-21-13-3-1-2-6-15-13/h1-7,17H,8H2,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0453 kcal/mol

Physical Properties
Molecular Weight: 304.326 g/mol	logS: -3.06328	SlogP: 2.2162	Reactive groups: 0

Topological Properties
Globularity: 0.0136953	Sterimol/B1: 2.49766	Sterimol/B2: 3.00527	Sterimol/B3: 4.17731
Sterimol/B4: 5.44712	Sterimol/L: 17.2588

Surface and Volume Properties
Accessible surface: 538.635	Positive charged surface: 327.215	Negative charged surface: 211.42	Volume: 264.75
Hydrophobic surface: 316.028	Hydrophilic surface: 222.607

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs00832421
CHEMDIV-ZINC00095819