MMsINC Database Search


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MMsINC code: MMs01363555

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCCO

InChI:

InChI=1/C13H18N2O4S/c16-9-6-14-13(17)11-4-3-5-12(10-11)20(18,19)15-7-1-2-8-15/h3-5,10,16H,1-2,6-9H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.888 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -1.79441	SlogP: 0.1932	Reactive groups: 0

Topological Properties
Globularity: 0.0888701	Sterimol/B1: 2.3422	Sterimol/B2: 3.26826	Sterimol/B3: 5.10379
Sterimol/B4: 6.87714	Sterimol/L: 15.6642

Surface and Volume Properties
Accessible surface: 523.072	Positive charged surface: 348.907	Negative charged surface: 174.165	Volume: 267.875
Hydrophobic surface: 375.639	Hydrophilic surface: 147.433

Pharmacophoric Properties
Hydrogen bond donors: 2	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.