MMsINC Database Search


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MMsINC code: MMs03058876

Type: Neutral
Formula: C₁₆H₂₀N₂S

SMILES:

s1cccc1C(N1CCNCC1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4679 kcal/mol

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

Topological Properties
Globularity: 0.161552	Sterimol/B1: 3.3788	Sterimol/B2: 4.23791	Sterimol/B3: 4.56728
Sterimol/B4: 7.39781	Sterimol/L: 13.2052

Surface and Volume Properties
Accessible surface: 509.162	Positive charged surface: 340.466	Negative charged surface: 168.695	Volume: 278.875
Hydrophobic surface: 476.915	Hydrophilic surface: 32.247

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

MMs03058877
PUBCHEM-ZINC03726923