MMsINC Database Search


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MMsINC code: MMs01987377

Type: Neutral
Formula: C₁₁H₁₈NOS+

SMILES:

S(COC)c1ccc([N+](C)(C)C)cc1

InChI:

InChI=1/C11H18NOS/c1-12(2,3)10-5-7-11(8-6-10)14-9-13-4/h5-8H,9H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3483 kcal/mol

Physical Properties
Molecular Weight: 212.337 g/mol	logS: -2.05145	SlogP: 2.5793	Reactive groups: 0

Topological Properties
Globularity: 0.104333	Sterimol/B1: 2.22474	Sterimol/B2: 3.8164	Sterimol/B3: 4.2554
Sterimol/B4: 4.83314	Sterimol/L: 13.4517

Surface and Volume Properties
Accessible surface: 432.017	Positive charged surface: 347.606	Negative charged surface: 84.4107	Volume: 220
Hydrophobic surface: 327.733	Hydrophilic surface: 104.284

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.