MMsINC Database Search


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MMsINC code: MMs02209956

Type: Neutral
Formula: C₁₅H₂₁N₂S+

SMILES:

S\1CCN(CC)/C/1=C/C=C/c1[n+](ccc(c1)C)C

InChI:

InChI=1/C15H21N2S/c1-4-17-10-11-18-15(17)7-5-6-14-12-13(2)8-9-16(14)3/h5-9,12H,4,10-11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.848 kcal/mol

Physical Properties
Molecular Weight: 261.413 g/mol	logS: -3.09573	SlogP: 3.10202	Reactive groups: 0

Topological Properties
Globularity: 0.0290792	Sterimol/B1: 2.03071	Sterimol/B2: 3.04729	Sterimol/B3: 3.59704
Sterimol/B4: 6.55535	Sterimol/L: 14.268

Surface and Volume Properties
Accessible surface: 530.3	Positive charged surface: 384.527	Negative charged surface: 145.773	Volume: 276.75
Hydrophobic surface: 404.591	Hydrophilic surface: 125.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.