MMsINC Database Search


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MMsINC code: MMs02167184

Type: Ionized
Formula: C₁₅H₁₅N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)c2ccc(cc2)CC)ccc1

InChI:

InChI=1/C15H16N2O3S/c1-2-11-6-8-12(9-7-11)15(18)17-13-4-3-5-14(10-13)21(16,19)20/h3-10H,2H2,1H3,(H3,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5487 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -4.59501	SlogP: 2.47287	Reactive groups: 0

Topological Properties
Globularity: 0.032122	Sterimol/B1: 2.41808	Sterimol/B2: 3.3289	Sterimol/B3: 3.83879
Sterimol/B4: 5.63488	Sterimol/L: 16.8923

Surface and Volume Properties
Accessible surface: 535.175	Positive charged surface: 269.277	Negative charged surface: 265.897	Volume: 276.5
Hydrophobic surface: 372.083	Hydrophilic surface: 163.092

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs02167183
MAYBRIDGE-ZINC04325129