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CHEMSTAR-ZINC03111457

MMsINC code: MMs01083498

Type: Ionized
Formula: C₂₃H₂₂NO₇S-

SMILES:

S(=O)(=O)(N(CC(O)COc1ccc(OC)cc1)c1cc(ccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C23H23NO7S/c1-30-20-10-12-21(13-11-20)31-16-19(25)15-24(18-7-5-6-17(14-18)23(26)27)32(28,29)22-8-3-2-4-9-22/h2-14,19,25H,15-16H2,1H3,(H,26,27)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3523 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 456.495 g/mol	logS: -5.04471	SlogP: 1.6939	Reactive groups: 0

Topological Properties
Globularity: 0.0720938	Sterimol/B1: 4.38999	Sterimol/B2: 4.91533	Sterimol/B3: 5.66889
Sterimol/B4: 5.92736	Sterimol/L: 20.1216

Surface and Volume Properties
Accessible surface: 716.368	Positive charged surface: 399.889	Negative charged surface: 316.479	Volume: 412.875
Hydrophobic surface: 538.549	Hydrophilic surface: 177.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	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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Parent related molecule:

MMs01083497
CHEMSTAR-ZINC03111457