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MMsINC code: MMs02264387

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S

SMILES:

S(CC(NC(=O)c1ccccc1)C(O)=O)CC#N

InChI:

InChI=1/C12H12N2O3S/c13-6-7-18-8-10(12(16)17)14-11(15)9-4-2-1-3-5-9/h1-5,10H,7-8H2,(H,14,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7462 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -2.8961	SlogP: 1.12638	Reactive groups: 0

Topological Properties
Globularity: 0.085945	Sterimol/B1: 2.98101	Sterimol/B2: 3.61876	Sterimol/B3: 5.06746
Sterimol/B4: 6.79346	Sterimol/L: 13.3617

Surface and Volume Properties
Accessible surface: 499.239	Positive charged surface: 266.697	Negative charged surface: 232.542	Volume: 239
Hydrophobic surface: 264.094	Hydrophilic surface: 235.145

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs02264388
NCID-ZINC01614547