MMsINC Database Search


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MMsINC code: MMs02141234

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)CC#N)CC(O)=O

InChI:

InChI=1/C12H12N2O3S/c13-6-5-9-1-3-10(4-2-9)14-11(15)7-18-8-12(16)17/h1-4H,5,7-8H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9113 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -2.98709	SlogP: 1.50895	Reactive groups: 0

Topological Properties
Globularity: 0.0224446	Sterimol/B1: 2.52925	Sterimol/B2: 2.78787	Sterimol/B3: 3.65766
Sterimol/B4: 5.20234	Sterimol/L: 18.1154

Surface and Volume Properties
Accessible surface: 508.332	Positive charged surface: 300.527	Negative charged surface: 207.805	Volume: 238.75
Hydrophobic surface: 255.868	Hydrophilic surface: 252.464

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02141235
MAYBRIDGE-ZINC00148565