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MMsINC code: MMs01330305

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCNCC1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C13H18N2O4S/c1-2-19-13(16)11-3-5-12(6-4-11)20(17,18)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6924 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -1.92316	SlogP: 0.4572	Reactive groups: 0

Topological Properties
Globularity: 0.0603559	Sterimol/B1: 2.8872	Sterimol/B2: 3.05575	Sterimol/B3: 4.7021
Sterimol/B4: 5.62132	Sterimol/L: 16.3107

Surface and Volume Properties
Accessible surface: 523.788	Positive charged surface: 356.256	Negative charged surface: 167.531	Volume: 270
Hydrophobic surface: 380.893	Hydrophilic surface: 142.895

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01330306
ENAMINE-ZINC03250326