MMsINC Database Search


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MMsINC code: MMs02167612

Type: Ionized
Formula: C₁₅H₁₅N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2ccc(cc2)CC)cc1

InChI:

InChI=1/C15H16N2O3S/c1-2-11-3-5-12(6-4-11)15(18)17-13-7-9-14(10-8-13)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)=52.3434 kcal/mol

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

Topological Properties
Globularity: 0.0284762	Sterimol/B1: 2.40282	Sterimol/B2: 2.66627	Sterimol/B3: 4.06548
Sterimol/B4: 5.03501	Sterimol/L: 18.0324

Surface and Volume Properties
Accessible surface: 540.762	Positive charged surface: 271.396	Negative charged surface: 269.366	Volume: 276.5
Hydrophobic surface: 376.89	Hydrophilic surface: 163.872

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:

MMs02167611
MAYBRIDGE-ZINC04334078