MMsINC Database Search


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MMsINC code: MMs00184665

Type: Neutral
Formula: C₁₇H₁₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(O)cc1)c1c2c3c(ccc2)C(=O)Nc3cc1

InChI:

InChI=1/C17H12N2O4S/c20-11-6-4-10(5-7-11)19-24(22,23)15-9-8-14-16-12(15)2-1-3-13(16)17(21)18-14/h1-9,19-20H,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1527 kcal/mol

Physical Properties
Molecular Weight: 340.359 g/mol	logS: -4.88714	SlogP: 2.9119	Reactive groups: 0

Topological Properties
Globularity: 0.269252	Sterimol/B1: 2.51173	Sterimol/B2: 3.79462	Sterimol/B3: 5.52919
Sterimol/B4: 6.87994	Sterimol/L: 13.6226

Surface and Volume Properties
Accessible surface: 514.086	Positive charged surface: 270.867	Negative charged surface: 236.226	Volume: 284.125
Hydrophobic surface: 305.649	Hydrophilic surface: 208.437

Pharmacophoric Properties
Hydrogen bond donors: 3	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.