MMsINC Database Search


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MMsINC code: MMs00104752

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C14H16N2O3S2/c17-21(18,14-2-1-11-20-14)15-12-3-5-13(6-4-12)16-7-9-19-10-8-16/h1-6,11,15H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.747 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -3.23062	SlogP: 2.3855	Reactive groups: 0

Topological Properties
Globularity: 0.119155	Sterimol/B1: 2.36766	Sterimol/B2: 2.68394	Sterimol/B3: 4.64773
Sterimol/B4: 6.47036	Sterimol/L: 14.5885

Surface and Volume Properties
Accessible surface: 520.456	Positive charged surface: 311.959	Negative charged surface: 208.497	Volume: 280.125
Hydrophobic surface: 407.49	Hydrophilic surface: 112.966

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.