MMsINC Database Search


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MMsINC code: MMs01522074

Type: Neutral
Formula: C₂₂H₁₇N₃O₃S

SMILES:

s1cc(c2c1ncnc2OCC(=O)Nc1cc(ccc1)C(=O)C)-c1ccccc1

InChI:

InChI=1/C22H17N3O3S/c1-14(26)16-8-5-9-17(10-16)25-19(27)11-28-21-20-18(15-6-3-2-4-7-15)12-29-22(20)24-13-23-21/h2-10,12-13H,11H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.764 kcal/mol

Physical Properties
Molecular Weight: 403.462 g/mol	logS: -7.64939	SlogP: 4.5784	Reactive groups: 0

Topological Properties
Globularity: 0.0493366	Sterimol/B1: 2.43202	Sterimol/B2: 3.75902	Sterimol/B3: 4.48433
Sterimol/B4: 7.33832	Sterimol/L: 17.0601

Surface and Volume Properties
Accessible surface: 627.192	Positive charged surface: 361.362	Negative charged surface: 261.372	Volume: 367
Hydrophobic surface: 491.678	Hydrophilic surface: 135.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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.