MMsINC Database Search


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MMsINC code: MMs03060752

Type: Neutral
Formula: C₁₆H₂₀N₂S

SMILES:

s1c(ccc1C)C(N1CCNCC1)c1ccccc1

InChI:

InChI=1/C16H20N2S/c1-13-7-8-15(19-13)16(14-5-3-2-4-6-14)18-11-9-17-10-12-18/h2-8,16-17H,9-12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6988 kcal/mol

Physical Properties
Molecular Weight: 272.416 g/mol	logS: -3.06007	SlogP: 3.14662	Reactive groups: 0

Topological Properties
Globularity: 0.221103	Sterimol/B1: 2.98906	Sterimol/B2: 5.02465	Sterimol/B3: 5.14544
Sterimol/B4: 7.00653	Sterimol/L: 12.8365

Surface and Volume Properties
Accessible surface: 510.073	Positive charged surface: 351.128	Negative charged surface: 158.945	Volume: 281
Hydrophobic surface: 477.908	Hydrophilic surface: 32.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs03060753
PUBCHEM-ZINC03730449