MMsINC Database Search


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MMsINC code: MMs01711946

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S(C)c1ncccc1C(OCC(=O)N1CCCC1=O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9973 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -2.52755	SlogP: 1.1093	Reactive groups: 0

Topological Properties
Globularity: 0.0136024	Sterimol/B1: 2.5643	Sterimol/B2: 2.62404	Sterimol/B3: 2.84915
Sterimol/B4: 7.40984	Sterimol/L: 15.7801

Surface and Volume Properties
Accessible surface: 521.396	Positive charged surface: 343.958	Negative charged surface: 177.438	Volume: 259.75
Hydrophobic surface: 378.995	Hydrophilic surface: 142.401

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

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: no related molecules available.