MMsINC Database Search


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MMsINC code: MMs00432310

Type: Neutral
Formula: C₁₂H₁₄NOS+

SMILES:

s1c2c([n+](C)c1\C=C(/OC)\C)cccc2

InChI:

InChI=1/C12H14NOS/c1-9(14-3)8-12-13(2)10-6-4-5-7-11(10)15-12/h4-8H,1-3H3/q+1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1333 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.34458	SlogP: 3.0922	Reactive groups: 0

Topological Properties
Globularity: 0.0215936	Sterimol/B1: 2.08601	Sterimol/B2: 2.16393	Sterimol/B3: 2.94605
Sterimol/B4: 6.46053	Sterimol/L: 13.7837

Surface and Volume Properties
Accessible surface: 424.755	Positive charged surface: 286.338	Negative charged surface: 138.416	Volume: 216.25
Hydrophobic surface: 381.465	Hydrophilic surface: 43.29

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.