MMsINC Database Search


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MMsINC code: MMs03412803

Type: Neutral
Formula: C₁₅H₁₂N₂O₄S

SMILES:

s1c2c(c(N)c1C(OCC)=O)C(OC(=C2)c1cccnc1)=O

InChI:

InChI=1/C15H12N2O4S/c1-2-20-15(19)13-12(16)11-10(22-13)6-9(21-14(11)18)8-4-3-5-17-7-8/h3-7H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6565 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -3.67976	SlogP: 2.5705	Reactive groups: 0

Topological Properties
Globularity: 0.00460178	Sterimol/B1: 2.22595	Sterimol/B2: 2.37515	Sterimol/B3: 2.37607
Sterimol/B4: 6.78435	Sterimol/L: 18.0194

Surface and Volume Properties
Accessible surface: 532.536	Positive charged surface: 322.815	Negative charged surface: 209.721	Volume: 273.625
Hydrophobic surface: 367.528	Hydrophilic surface: 165.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.