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NCID-ZINC05461716

MMsINC code: MMs02464003

Type: Ionized
Formula: C₁₉H₂₇N₂O₅S-

SMILES:

S(CCC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C19H28N2O5S/c1-19(2,3)26-18(25)21-14(10-11-27-4)16(22)20-15(17(23)24)12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)/p-1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2613 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.5 g/mol	logS: -4.27344	SlogP: 1.11017	Reactive groups: 0

Topological Properties
Globularity: 0.0935228	Sterimol/B1: 2.24704	Sterimol/B2: 3.02443	Sterimol/B3: 5.08081
Sterimol/B4: 9.72101	Sterimol/L: 14.5679

Surface and Volume Properties
Accessible surface: 672.123	Positive charged surface: 393.461	Negative charged surface: 278.662	Volume: 382.5
Hydrophobic surface: 452.585	Hydrophilic surface: 219.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs02464002
NCID-ZINC05461716