MMsINC Database Search


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MMsINC code: MMs01676224

Type: Ionized
Formula: C₂₁H₁₈NO₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1Oc1ccccc1)c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C21H19NO5S/c23-21(24)15-12-16-10-13-18(14-11-16)28(25,26)22-19-8-4-5-9-20(19)27-17-6-2-1-3-7-17/h1-11,13-14,22H,12,15H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.225 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -5.00267	SlogP: 2.96217	Reactive groups: 0

Topological Properties
Globularity: 0.15187	Sterimol/B1: 3.19597	Sterimol/B2: 5.06707	Sterimol/B3: 5.50907
Sterimol/B4: 8.11713	Sterimol/L: 17.6121

Surface and Volume Properties
Accessible surface: 632.735	Positive charged surface: 323.38	Negative charged surface: 309.354	Volume: 360.25
Hydrophobic surface: 456.694	Hydrophilic surface: 176.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs01676223
ENAMINE-ZINC06578621