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ENAMINE-ZINC03264699

MMsINC code: MMs01338908

Type: Neutral
Formula: C₂₇H₂₇NO₇S₂

SMILES:

s1c(ccc1S(=O)(=O)N1CCCCC1)/C(=C/c1ccc(OCc2ccc(cc2)C(OC)=O)cc
1)/C(O)=O

InChI:

InChI=1/C27H27NO7S2/c1-34-27(31)21-9-5-20(6-10-21)18-35-22-11-7-19(8-12-22)17-23(26(29)30)24-13-14-25(36-24)37(32,33)28-15-3-2-4-16-28/h5-14,17H,2-4,15-16,18H2,1H3,(H,29,30)/b23-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.887 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 541.645 g/mol	logS: -6.62324	SlogP: 5.1799	Reactive groups: 0

Topological Properties
Globularity: 0.027322	Sterimol/B1: 2.53567	Sterimol/B2: 3.68069	Sterimol/B3: 4.45567
Sterimol/B4: 5.8809	Sterimol/L: 27.7174

Surface and Volume Properties
Accessible surface: 856.465	Positive charged surface: 530.568	Negative charged surface: 325.897	Volume: 482.75
Hydrophobic surface: 681.39	Hydrophilic surface: 175.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01338909
ENAMINE-ZINC03264699