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CHEMSTAR-ZINC03111457

MMsINC code: MMs01083497

Type: Neutral
Formula: C₂₃H₂₃NO₇S

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)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.798 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 457.503 g/mol	logS: -4.78426	SlogP: 3.0286	Reactive groups: 0

Topological Properties
Globularity: 0.111948	Sterimol/B1: 4.81844	Sterimol/B2: 5.17989	Sterimol/B3: 5.28416
Sterimol/B4: 7.51291	Sterimol/L: 18.793

Surface and Volume Properties
Accessible surface: 707.801	Positive charged surface: 413.482	Negative charged surface: 294.319	Volume: 409.625
Hydrophobic surface: 519.692	Hydrophilic surface: 188.109

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs01083498
CHEMSTAR-ZINC03111457