MMsINC Database Search


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MMsINC code: MMs00686566

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

s1c(C)c(C)c(C(OC(C)C)=O)c1NC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C21H22N2O4S/c1-11(2)26-21(25)16-12(3)14(5)28-20(16)22-19(24)17-13(4)27-23-18(17)15-9-7-6-8-10-15/h6-11H,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.995 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -6.18481	SlogP: 5.14586	Reactive groups: 0

Topological Properties
Globularity: 0.269913	Sterimol/B1: 4.14927	Sterimol/B2: 4.36581	Sterimol/B3: 5.92582
Sterimol/B4: 7.83093	Sterimol/L: 15.0441

Surface and Volume Properties
Accessible surface: 671.341	Positive charged surface: 345.197	Negative charged surface: 326.144	Volume: 374
Hydrophobic surface: 557.572	Hydrophilic surface: 113.769

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.