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MMsINC code: MMs00479617

Type: Ionized
Formula: C₁₃H₁₃N₂O₂S-

SMILES:

S=C1NC(C(C(=O)[O-])=C(N1)C)c1ccc(cc1)C

InChI:

InChI=1/C13H14N2O2S/c1-7-3-5-9(6-4-7)11-10(12(16)17)8(2)14-13(18)15-11/h3-6,11H,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.56847 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -4.05624	SlogP: 0.63322	Reactive groups: 0

Topological Properties
Globularity: 0.156576	Sterimol/B1: 2.84164	Sterimol/B2: 4.50979	Sterimol/B3: 4.54702
Sterimol/B4: 5.94224	Sterimol/L: 13.0922

Surface and Volume Properties
Accessible surface: 475.452	Positive charged surface: 234.941	Negative charged surface: 240.512	Volume: 243
Hydrophobic surface: 287.164	Hydrophilic surface: 188.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00479616
AURORAFEINCHEMIE-ZINC06667156