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NCID-ZINC04537232

MMsINC code: MMs02390582

Type: Ionized
Formula: C₂₂H₂₅N₂O₅S-

SMILES:

S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C22H26N2O5S/c1-30-13-12-18(21(26)27)23-20(25)19(14-16-8-4-2-5-9-16)24-22(28)29-15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/p-1/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6221 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.517 g/mol	logS: -5.05971	SlogP: 1.77827	Reactive groups: 0

Topological Properties
Globularity: 0.153537	Sterimol/B1: 2.30126	Sterimol/B2: 2.32379	Sterimol/B3: 7.85437
Sterimol/B4: 11.5943	Sterimol/L: 16.9037

Surface and Volume Properties
Accessible surface: 742.796	Positive charged surface: 408.585	Negative charged surface: 334.211	Volume: 409.5
Hydrophobic surface: 548.573	Hydrophilic surface: 194.223

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:

MMs02390581
NCID-ZINC04537232