MMsINC Database Search


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MMsINC code: MMs02646992

Type: Ionized
Formula: C₁₈H₁₈NO₃S-

SMILES:

S(CC(=O)N(CC)c1cc(ccc1)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H19NO3S/c1-3-19(14-8-6-7-13(2)11-14)17(20)12-23-16-10-5-4-9-15(16)18(21)22/h4-11H,3,12H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4906 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -5.3277	SlogP: 2.50372	Reactive groups: 0

Topological Properties
Globularity: 0.0735452	Sterimol/B1: 2.05916	Sterimol/B2: 2.46214	Sterimol/B3: 5.5955
Sterimol/B4: 6.90282	Sterimol/L: 15.9892

Surface and Volume Properties
Accessible surface: 573.147	Positive charged surface: 297.872	Negative charged surface: 275.275	Volume: 316.625
Hydrophobic surface: 434.267	Hydrophilic surface: 138.88

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

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Parent related molecule:

MMs02646991
PUBCHEM-ZINC00258460