MMsINC Database Search


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MMsINC code: MMs00909494

Type: Neutral
Formula: C₁₇H₂₀N₂OS

SMILES:

S(CCc1ncccc1)CCC(=O)Nc1ccccc1C

InChI:

InChI=1/C17H20N2OS/c1-14-6-2-3-8-16(14)19-17(20)10-13-21-12-9-15-7-4-5-11-18-15/h2-8,11H,9-10,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8241 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -3.34539	SlogP: 3.69449	Reactive groups: 0

Topological Properties
Globularity: 0.0180097	Sterimol/B1: 1.969	Sterimol/B2: 2.81458	Sterimol/B3: 3.41152
Sterimol/B4: 6.78938	Sterimol/L: 19.3537

Surface and Volume Properties
Accessible surface: 595.315	Positive charged surface: 386.719	Negative charged surface: 208.596	Volume: 305.625
Hydrophobic surface: 524.598	Hydrophilic surface: 70.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.