MMsINC Database Search


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MMsINC code: MMs01553563

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)c2ccccc2NC)c2ccccc2)CC1

InChI:

InChI=1/C20H22N2O5S/c1-21-18-10-6-5-9-17(18)20(24)27-13-19(23)22(15-7-3-2-4-8-15)16-11-12-28(25,26)14-16/h2-10,16,21H,11-14H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.217 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -3.91529	SlogP: 2.1054	Reactive groups: 0

Topological Properties
Globularity: 0.029285	Sterimol/B1: 3.52143	Sterimol/B2: 3.6906	Sterimol/B3: 3.7218
Sterimol/B4: 8.27815	Sterimol/L: 16.915

Surface and Volume Properties
Accessible surface: 654.605	Positive charged surface: 380.095	Negative charged surface: 274.51	Volume: 359.125
Hydrophobic surface: 511.48	Hydrophilic surface: 143.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.