MMsINC Database Search


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MMsINC code: MMs00261185

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H18N2O3S/c1-3-4-9-13-18(16,17)12-7-5-11(6-8-12)14-10(2)15/h5-8,13H,3-4,9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4092 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -2.47651	SlogP: 1.7234	Reactive groups: 0

Topological Properties
Globularity: 0.0635132	Sterimol/B1: 2.42528	Sterimol/B2: 2.55921	Sterimol/B3: 4.24841
Sterimol/B4: 7.0883	Sterimol/L: 16.6092

Surface and Volume Properties
Accessible surface: 512.773	Positive charged surface: 314.021	Negative charged surface: 198.752	Volume: 251
Hydrophobic surface: 355.38	Hydrophilic surface: 157.393

Pharmacophoric Properties
Hydrogen bond donors: 2	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.