MMsINC Database Search


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MMsINC code: MMs02111364

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S

SMILES:

s1ccc(-c2oc(cc2)C(=O)Nc2cccnc2)c1C(OC)=O

InChI:

InChI=1/C16H12N2O4S/c1-21-16(20)14-11(6-8-23-14)12-4-5-13(22-12)15(19)18-10-3-2-7-17-9-10/h2-9H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8422 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -4.43188	SlogP: 3.442	Reactive groups: 0

Topological Properties
Globularity: 0.0496811	Sterimol/B1: 2.43201	Sterimol/B2: 2.65298	Sterimol/B3: 4.08746
Sterimol/B4: 8.52215	Sterimol/L: 16.2496

Surface and Volume Properties
Accessible surface: 563.244	Positive charged surface: 348.552	Negative charged surface: 214.692	Volume: 288.25
Hydrophobic surface: 472.803	Hydrophilic surface: 90.441

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.