MMsINC Database Search


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MMsINC code: MMs02552407

Type: Neutral
Formula: C₁₂H₁₅N₂S+

SMILES:

s1c(ncc1C[NH2+]CC)-c1ccccc1

InChI:

InChI=1/C12H14N2S/c1-2-13-8-11-9-14-12(15-11)10-6-4-3-5-7-10/h3-7,9,13H,2,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8045 kcal/mol

Physical Properties
Molecular Weight: 219.332 g/mol	logS: -3.13641	SlogP: 2.1598	Reactive groups: 0

Topological Properties
Globularity: 0.0363485	Sterimol/B1: 2.47728	Sterimol/B2: 3.07424	Sterimol/B3: 4.21728
Sterimol/B4: 5.56276	Sterimol/L: 15.7759

Surface and Volume Properties
Accessible surface: 466.995	Positive charged surface: 313.552	Negative charged surface: 153.444	Volume: 225.75
Hydrophobic surface: 389.864	Hydrophilic surface: 77.131

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

MMs02552408
OAKWOOD-ZINC04298841