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MMsINC code: MMs00269789

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S1C(Nc2ccc(cc2)C)C(=O)N(CCC(O)=O)C1=O

InChI:

InChI=1/C13H14N2O4S/c1-8-2-4-9(5-3-8)14-11-12(18)15(13(19)20-11)7-6-10(16)17/h2-5,11,14H,6-7H2,1H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7757 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -3.06432	SlogP: 1.90312	Reactive groups: 0

Topological Properties
Globularity: 0.0377497	Sterimol/B1: 2.9682	Sterimol/B2: 3.51344	Sterimol/B3: 4.06991
Sterimol/B4: 4.52827	Sterimol/L: 16.7074

Surface and Volume Properties
Accessible surface: 515.594	Positive charged surface: 268.077	Negative charged surface: 247.517	Volume: 258.75
Hydrophobic surface: 286.53	Hydrophilic surface: 229.064

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

MMs00269790
ASINEX-ZINC02348711