MMsINC Database Search


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MMsINC code: MMs03410704

Type: Neutral
Formula: C₁₁H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCCN(CC)c1ccccc1)C

InChI:

InChI=1/C11H18N2O2S/c1-3-13(10-9-12-16(2,14)15)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1743 kcal/mol

Physical Properties
Molecular Weight: 242.343 g/mol	logS: -1.44796	SlogP: 1.0621	Reactive groups: 0

Topological Properties
Globularity: 0.110175	Sterimol/B1: 2.37611	Sterimol/B2: 2.91555	Sterimol/B3: 3.29258
Sterimol/B4: 7.88914	Sterimol/L: 13.0293

Surface and Volume Properties
Accessible surface: 470.389	Positive charged surface: 278.27	Negative charged surface: 192.119	Volume: 235.25
Hydrophobic surface: 341.883	Hydrophilic surface: 128.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.