MMsINC Database Search


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MMsINC code: MMs01323361

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C13H16N2O3S/c1-19-12-10(5-4-6-14-12)13(17)18-9-11(16)15-7-2-3-8-15/h4-6H,2-3,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.901 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -2.46009	SlogP: 1.5827	Reactive groups: 0

Topological Properties
Globularity: 0.0164984	Sterimol/B1: 2.56577	Sterimol/B2: 2.63297	Sterimol/B3: 3.05159
Sterimol/B4: 7.42644	Sterimol/L: 15.7324

Surface and Volume Properties
Accessible surface: 523.661	Positive charged surface: 367.831	Negative charged surface: 155.83	Volume: 260
Hydrophobic surface: 415.778	Hydrophilic surface: 107.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.