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MMsINC code: MMs01865416

Type: Ionized
Formula: C₂₁H₂₆NO₅S+

SMILES:

s1ccc(C)c1\C=C\1/Oc2c(ccc(O)c2C[NH+](CCOC)CCOC)C/1=O

InChI:

InChI=1/C21H25NO5S/c1-14-6-11-28-19(14)12-18-20(24)15-4-5-17(23)16(21(15)27-18)13-22(7-9-25-2)8-10-26-3/h4-6,11-12,23H,7-10,13H2,1-3H3/p+1/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2985 kcal/mol

Physical Properties
Molecular Weight: 404.507 g/mol	logS: -4.28602	SlogP: 2.32242	Reactive groups: 1

Topological Properties
Globularity: 0.0846342	Sterimol/B1: 2.45434	Sterimol/B2: 4.81957	Sterimol/B3: 5.96102
Sterimol/B4: 6.81707	Sterimol/L: 16.7456

Surface and Volume Properties
Accessible surface: 652.594	Positive charged surface: 485.103	Negative charged surface: 167.491	Volume: 389.75
Hydrophobic surface: 556.852	Hydrophilic surface: 95.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01865415
IBS-ZINC02440886