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MMsINC code: MMs03374476

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

S(\C=C/NC(=O)C)C=1CC2N(C(=O)C2C(C)C)C=1C(O)=O

InChI:

InChI=1/C14H18N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h4-5,7,9,11H,6H2,1-3H3,(H,15,17)(H,19,20)/b5-4-/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.095 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -2.79474	SlogP: 1.5098	Reactive groups: 0

Topological Properties
Globularity: 0.126502	Sterimol/B1: 2.25067	Sterimol/B2: 3.22327	Sterimol/B3: 5.22071
Sterimol/B4: 6.21652	Sterimol/L: 15.407

Surface and Volume Properties
Accessible surface: 526.679	Positive charged surface: 278.563	Negative charged surface: 210.857	Volume: 278.625
Hydrophobic surface: 295.621	Hydrophilic surface: 231.058

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03374477
PUBCHEM-ZINC05761235