MMsINC Database Search


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MMsINC code: MMs01068291

Type: Neutral
Formula: C₁₅H₁₂N₂O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc2c(NC(=O)C2=O)cc1

InChI:

InChI=1/C15H12N2O4S/c18-14-12-8-11(6-7-13(12)17-15(14)19)22(20,21)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6005 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -3.6466	SlogP: 1.5663	Reactive groups: 0

Topological Properties
Globularity: 0.119908	Sterimol/B1: 3.27346	Sterimol/B2: 3.43066	Sterimol/B3: 4.71873
Sterimol/B4: 6.28091	Sterimol/L: 15.664

Surface and Volume Properties
Accessible surface: 528.276	Positive charged surface: 258.296	Negative charged surface: 269.98	Volume: 268.375
Hydrophobic surface: 309.37	Hydrophilic surface: 218.906

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.