MMsINC Database Search


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MMsINC code: MMs01684485

Type: Ionized
Formula: C₂₁H₁₈NO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1ccccc1)c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C21H19NO4S/c23-21(24)15-8-16-6-13-20(14-7-16)27(25,26)22-19-11-9-18(10-12-19)17-4-2-1-3-5-17/h1-7,9-14,22H,8,15H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6327 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.64634	SlogP: 2.83687	Reactive groups: 0

Topological Properties
Globularity: 0.102476	Sterimol/B1: 3.35238	Sterimol/B2: 3.71512	Sterimol/B3: 3.95907
Sterimol/B4: 8.92568	Sterimol/L: 16.9874

Surface and Volume Properties
Accessible surface: 628.357	Positive charged surface: 324.436	Negative charged surface: 300.761	Volume: 352.5
Hydrophobic surface: 446.131	Hydrophilic surface: 182.226

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:

MMs01684484
ENAMINE-ZINC06604467