MMsINC Database Search


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MMsINC code: MMs02914852

Type: Neutral
Formula: C₁₁H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCCCN(C)C)c1ccccc1

InChI:

InChI=1/C11H18N2O2S/c1-13(2)10-6-9-12-16(14,15)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1502 kcal/mol

Physical Properties
Molecular Weight: 242.343 g/mol	logS: -1.32252	SlogP: 0.9166	Reactive groups: 0

Topological Properties
Globularity: 0.109847	Sterimol/B1: 2.2446	Sterimol/B2: 4.41298	Sterimol/B3: 4.63687
Sterimol/B4: 5.64302	Sterimol/L: 14.061

Surface and Volume Properties
Accessible surface: 473.727	Positive charged surface: 330.303	Negative charged surface: 143.424	Volume: 235.25
Hydrophobic surface: 388.242	Hydrophilic surface: 85.485

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

MMs02914853
PUBCHEM-ZINC02743062