MMsINC Database Search


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MMsINC code: MMs00619558

Type: Neutral
Formula: C₁₂H₁₆NOS+

SMILES:

s1c2c([n+](C)c1CCC(O)C)cccc2

InChI:

InChI=1/C12H16NOS/c1-9(14)7-8-12-13(2)10-5-3-4-6-11(10)15-12/h3-6,9,14H,7-8H2,1-2H3/q+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2758 kcal/mol

Physical Properties
Molecular Weight: 222.332 g/mol	logS: -2.1329	SlogP: 2.39837	Reactive groups: 0

Topological Properties
Globularity: 0.0650782	Sterimol/B1: 2.29588	Sterimol/B2: 3.6276	Sterimol/B3: 4.35608
Sterimol/B4: 4.46616	Sterimol/L: 14.2526

Surface and Volume Properties
Accessible surface: 439.138	Positive charged surface: 287.698	Negative charged surface: 151.44	Volume: 222.5
Hydrophobic surface: 352.693	Hydrophilic surface: 86.445

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

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.