MMsINC Database Search


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MMsINC code: MMs02963767

Type: Neutral
Formula: C₂₁H₁₂N₂O₃S

SMILES:

s1c-2c(cc1C(=O)Nc1cc3c(nc1)cccc3)C(Oc1c-2cccc1)=O

InChI:

InChI=1/C21H12N2O3S/c24-20(23-13-9-12-5-1-3-7-16(12)22-11-13)18-10-15-19(27-18)14-6-2-4-8-17(14)26-21(15)25/h1-11H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.938 kcal/mol

Physical Properties
Molecular Weight: 372.404 g/mol	logS: -7.02556	SlogP: 4.7482	Reactive groups: 0

Topological Properties
Globularity: 0.0133051	Sterimol/B1: 2.11972	Sterimol/B2: 3.624	Sterimol/B3: 4.21228
Sterimol/B4: 5.37414	Sterimol/L: 20.0174

Surface and Volume Properties
Accessible surface: 589.603	Positive charged surface: 296.085	Negative charged surface: 288.787	Volume: 327.875
Hydrophobic surface: 463.734	Hydrophilic surface: 125.869

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: 0

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Ions/Tautomers related molecules: no related molecules available.