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FDA-ZINC03831168

MMsINC code: MMs01727082

Type: Neutral
Formula: C₂₁H₂₂N₂O₅S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1c2c(ccc1OCC)cccc2

InChI:

InChI=1/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.964 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -5.67361	SlogP: 2.4838	Reactive groups: 0

Topological Properties
Globularity: 0.179941	Sterimol/B1: 2.52633	Sterimol/B2: 3.62663	Sterimol/B3: 5.61272
Sterimol/B4: 9.42004	Sterimol/L: 14.4032

Surface and Volume Properties
Accessible surface: 602.508	Positive charged surface: 312.006	Negative charged surface: 243.182	Volume: 369.375
Hydrophobic surface: 394.256	Hydrophilic surface: 208.252

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01727083
FDA-ZINC03831168