MMsINC Database Search


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MMsINC code: MMs01603640

Type: Neutral
Formula: C₁₃H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCCCN(C)C)c1ccc(cc1)CC

InChI:

InChI=1/C13H22N2O2S/c1-4-12-6-8-13(9-7-12)18(16,17)14-10-5-11-15(2)3/h6-9,14H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3308 kcal/mol

Physical Properties
Molecular Weight: 270.397 g/mol	logS: -2.31166	SlogP: 1.47897	Reactive groups: 0

Topological Properties
Globularity: 0.0510941	Sterimol/B1: 3.23542	Sterimol/B2: 3.59981	Sterimol/B3: 3.61743
Sterimol/B4: 6.5806	Sterimol/L: 16.7038

Surface and Volume Properties
Accessible surface: 538.799	Positive charged surface: 382.51	Negative charged surface: 156.29	Volume: 270.75
Hydrophobic surface: 429.046	Hydrophilic surface: 109.753

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01603641
ENAMINE-ZINC05262292