MMsINC Database Search


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MMsINC code: MMs00363203

Type: Neutral
Formula: C₁₄H₁₉N₂S+

SMILES:

S1C(C[N+](CC)=C1\C=C\Nc1ccccc1)C

InChI:

InChI=1/C14H18N2S/c1-3-16-11-12(2)17-14(16)9-10-15-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5862 kcal/mol

Physical Properties
Molecular Weight: 247.386 g/mol	logS: -3.60075	SlogP: 3.1784	Reactive groups: 0

Topological Properties
Globularity: 0.0307331	Sterimol/B1: 2.36601	Sterimol/B2: 2.52775	Sterimol/B3: 3.73362
Sterimol/B4: 7.90399	Sterimol/L: 14.6665

Surface and Volume Properties
Accessible surface: 504.814	Positive charged surface: 317.049	Negative charged surface: 187.765	Volume: 259.875
Hydrophobic surface: 409.19	Hydrophilic surface: 95.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.