MMsINC Database Search


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MMsINC code: MMs03058836

Type: Neutral
Formula: C₁₆H₂₀N₂S

SMILES:

s1cccc1C(N1CCNCC1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.386 kcal/mol

Physical Properties
Molecular Weight: 272.416 g/mol	logS: -3.2206	SlogP: 3.14662	Reactive groups: 0

Topological Properties
Globularity: 0.188043	Sterimol/B1: 2.20941	Sterimol/B2: 4.47754	Sterimol/B3: 5.38219
Sterimol/B4: 7.27772	Sterimol/L: 13.1868

Surface and Volume Properties
Accessible surface: 504.113	Positive charged surface: 339.893	Negative charged surface: 164.221	Volume: 278
Hydrophobic surface: 473.172	Hydrophilic surface: 30.941

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

MMs03058837
PUBCHEM-ZINC03726853