MMsINC Database Search


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MMsINC code: MMs02441861

Type: Neutral
Formula: C₁₁H₁₈N₂O₃S

SMILES:

S(O)(=O)(=O)CNc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C11H18N2O3S/c1-3-13(4-2)11-7-5-10(6-8-11)12-9-17(14,15)16/h5-8,12H,3-4,9H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9816 kcal/mol

Physical Properties
Molecular Weight: 258.342 g/mol	logS: -1.48922	SlogP: 1.2243	Reactive groups: 0

Topological Properties
Globularity: 0.0641365	Sterimol/B1: 2.45529	Sterimol/B2: 2.64563	Sterimol/B3: 3.51962
Sterimol/B4: 6.82306	Sterimol/L: 13.7573

Surface and Volume Properties
Accessible surface: 473.297	Positive charged surface: 296.015	Negative charged surface: 177.282	Volume: 240.625
Hydrophobic surface: 267.316	Hydrophilic surface: 205.981

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02441862
NCID-ZINC05105585