MMsINC Database Search


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MMsINC code: MMs03577162

Type: Ionized
Formula: C₂₀H₁₈NO₃S-

SMILES:

s1cc(nc1CC(=O)[O-])-c1cc(ccc1OCc1ccccc1)CC

InChI:

InChI=1/C20H19NO3S/c1-2-14-8-9-18(24-12-15-6-4-3-5-7-15)16(10-14)17-13-25-19(21-17)11-20(22)23/h3-10,13H,2,11-12H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6094 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -5.58025	SlogP: 3.51024	Reactive groups: 0

Topological Properties
Globularity: 0.0745027	Sterimol/B1: 3.48935	Sterimol/B2: 4.3024	Sterimol/B3: 4.70685
Sterimol/B4: 6.44782	Sterimol/L: 16.2929

Surface and Volume Properties
Accessible surface: 589.119	Positive charged surface: 309.404	Negative charged surface: 279.716	Volume: 336
Hydrophobic surface: 479.709	Hydrophilic surface: 109.41

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03577161
PUBCHEM-ZINC06168691