MMsINC Database Search


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MMsINC code: MMs01900680

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNCc1ccccc1OC

InChI:

InChI=1/C16H20N2O3S/c1-21-16-5-3-2-4-14(16)12-18-11-10-13-6-8-15(9-7-13)22(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5912 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.23174	SlogP: 1.94127	Reactive groups: 0

Topological Properties
Globularity: 0.0289778	Sterimol/B1: 2.37598	Sterimol/B2: 3.24547	Sterimol/B3: 3.30277
Sterimol/B4: 7.26052	Sterimol/L: 18.7065

Surface and Volume Properties
Accessible surface: 592.326	Positive charged surface: 374.127	Negative charged surface: 218.199	Volume: 303
Hydrophobic surface: 439.34	Hydrophilic surface: 152.986

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01900681
IBS-ZINC04843329