MMsINC Database Search


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MMsINC code: MMs02264419

Type: Neutral
Formula: C₁₄H₁₈N₃S+

SMILES:

S(CCc1[n+](cccc1)C)c1nc(cc(n1)C)C

InChI:

InChI=1/C14H18N3S/c1-11-10-12(2)16-14(15-11)18-9-7-13-6-4-5-8-17(13)3/h4-6,8,10H,7,9H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0031 kcal/mol

Physical Properties
Molecular Weight: 260.385 g/mol	logS: -3.13143	SlogP: 2.61191	Reactive groups: 0

Topological Properties
Globularity: 0.0923061	Sterimol/B1: 2.10482	Sterimol/B2: 3.52968	Sterimol/B3: 4.65176
Sterimol/B4: 6.75853	Sterimol/L: 15.3543

Surface and Volume Properties
Accessible surface: 529.828	Positive charged surface: 358.029	Negative charged surface: 171.798	Volume: 263.375
Hydrophobic surface: 426.343	Hydrophilic surface: 103.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.