MMsINC Database Search


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MMsINC code: MMs01315125

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)NC1CCCC1

InChI:

InChI=1/C16H20N2O2S2/c1-2-20-12-7-8-13-14(9-12)22-16(18-13)21-10-15(19)17-11-5-3-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0908 kcal/mol

Physical Properties
Molecular Weight: 336.48 g/mol	logS: -5.19921	SlogP: 3.8459	Reactive groups: 0

Topological Properties
Globularity: 0.0179328	Sterimol/B1: 2.99609	Sterimol/B2: 3.23426	Sterimol/B3: 3.59859
Sterimol/B4: 6.09773	Sterimol/L: 20.4037

Surface and Volume Properties
Accessible surface: 613.071	Positive charged surface: 393.942	Negative charged surface: 219.129	Volume: 314.625
Hydrophobic surface: 483.108	Hydrophilic surface: 129.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.