MMsINC Database Search


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MMsINC code: MMs01529733

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)-c1ccc(N)cc1

InChI:

InChI=1/C16H18N2O3S/c17-15-5-1-13(2-6-15)14-3-7-16(8-4-14)22(19,20)18-9-11-21-12-10-18/h1-8H,9-12,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.89 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.73718	SlogP: 1.9567	Reactive groups: 0

Topological Properties
Globularity: 0.0477244	Sterimol/B1: 2.4205	Sterimol/B2: 3.36177	Sterimol/B3: 3.98084
Sterimol/B4: 4.83495	Sterimol/L: 16.6336

Surface and Volume Properties
Accessible surface: 539.789	Positive charged surface: 333.623	Negative charged surface: 195.094	Volume: 289.5
Hydrophobic surface: 409.623	Hydrophilic surface: 130.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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.