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MMsINC code: MMs02568466

Type: Ionized
Formula: C₁₄H₁₃N₂O₃S-

SMILES:

S1CC(=C(C(=O)NC(C(=O)[O-])C)C1=N)c1ccccc1

InChI:

InChI=1/C14H14N2O3S/c1-8(14(18)19)16-13(17)11-10(7-20-12(11)15)9-5-3-2-4-6-9/h2-6,8,15H,7H2,1H3,(H,16,17)(H,18,19)/p-1/b15-12+/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9176 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -4.3683	SlogP: 0.41887	Reactive groups: 0

Topological Properties
Globularity: 0.246062	Sterimol/B1: 3.03439	Sterimol/B2: 4.81486	Sterimol/B3: 5.12162
Sterimol/B4: 6.60069	Sterimol/L: 12.2484

Surface and Volume Properties
Accessible surface: 474.699	Positive charged surface: 245.541	Negative charged surface: 229.159	Volume: 259.875
Hydrophobic surface: 243.157	Hydrophilic surface: 231.542

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

search links for this molecule:

Parent related molecule:

MMs02568463
OTAVA-ZINC01930614