MMsINC Database Search


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MMsINC code: MMs01367523

Type: Ionized
Formula: C₁₅H₁₀NO₂S-

SMILES:

S(Cc1ccc(cc1)C#N)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H11NO2S/c16-9-11-5-7-12(8-6-11)10-19-14-4-2-1-3-13(14)15(17)18/h1-8H,10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8532 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.75496	SlogP: 2.48048	Reactive groups: 0

Topological Properties
Globularity: 0.0182313	Sterimol/B1: 2.33547	Sterimol/B2: 3.51922	Sterimol/B3: 3.52671
Sterimol/B4: 5.75204	Sterimol/L: 16.4222

Surface and Volume Properties
Accessible surface: 487.97	Positive charged surface: 222.872	Negative charged surface: 265.099	Volume: 251.625
Hydrophobic surface: 301.249	Hydrophilic surface: 186.721

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

search links for this molecule:

Parent related molecule:

MMs01367522
ENAMINE-ZINC03316900