MMsINC Database Search


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MMsINC code: MMs00273391

Type: Neutral
Formula: C₂₁H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1c2c3c(ccc2)C(=O)Nc3cc1

InChI:

InChI=1/C21H14N2O4S/c24-18-10-8-16(12-4-1-2-5-13(12)18)23-28(26,27)19-11-9-17-20-14(19)6-3-7-15(20)21(25)22-17/h1-11,23-24H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.218 kcal/mol

Physical Properties
Molecular Weight: 390.419 g/mol	logS: -6.76502	SlogP: 4.0651	Reactive groups: 0

Topological Properties
Globularity: 0.12716	Sterimol/B1: 3.3297	Sterimol/B2: 3.69788	Sterimol/B3: 5.07948
Sterimol/B4: 6.57876	Sterimol/L: 15.9384

Surface and Volume Properties
Accessible surface: 575.005	Positive charged surface: 283.502	Negative charged surface: 273.69	Volume: 332.875
Hydrophobic surface: 377.72	Hydrophilic surface: 197.285

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.