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NCID-ZINC05119233

MMsINC code: MMs02442748

Type: Ionized
Formula: C₂₆H₂₆NO₆S-

SMILES:

S(C(c1ccc(OC)cc1)c1ccc(OC)cc1)CC(NC(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C26H27NO6S/c1-31-21-12-8-19(9-13-21)24(20-10-14-22(32-2)15-11-20)34-17-23(25(28)29)27-26(30)33-16-18-6-4-3-5-7-18/h3-15,23-24H,16-17H2,1-2H3,(H,27,30)(H,28,29)/p-1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1812 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 480.561 g/mol	logS: -6.49256	SlogP: 3.9332	Reactive groups: 0

Topological Properties
Globularity: 0.0704984	Sterimol/B1: 3.43023	Sterimol/B2: 4.4169	Sterimol/B3: 4.45612
Sterimol/B4: 11.5247	Sterimol/L: 21.2365

Surface and Volume Properties
Accessible surface: 825.274	Positive charged surface: 517.155	Negative charged surface: 308.119	Volume: 457.625
Hydrophobic surface: 657.776	Hydrophilic surface: 167.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Parent related molecule:

MMs02442747
NCID-ZINC05119233