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MMsINC code: MMs03445156

Type: Neutral
Formula: C₁₃H₁₆N₂O₄S

SMILES:

S(\C=C\NC(=O)C)C=1CC2N(C(=O)C2CC)C=1C(O)=O

InChI:

InChI=1/C13H16N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h4-5,8-9H,3,6H2,1-2H3,(H,14,16)(H,18,19)/b5-4+/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.41 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -2.27952	SlogP: 1.2638	Reactive groups: 0

Topological Properties
Globularity: 0.0870904	Sterimol/B1: 2.18751	Sterimol/B2: 3.07049	Sterimol/B3: 4.99534
Sterimol/B4: 8.1337	Sterimol/L: 15.2717

Surface and Volume Properties
Accessible surface: 532.806	Positive charged surface: 287.182	Negative charged surface: 220.45	Volume: 266.375
Hydrophobic surface: 290.815	Hydrophilic surface: 241.991

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

MMs03445157
PUBCHEM-ZINC05923541