MMsINC Database Search


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MMsINC code: MMs03836054

Type: Neutral
Formula: C₁₆H₂₃NO₂S

SMILES:

S1CCC(=O)N(CCCC)C1c1ccccc1OCC

InChI:

InChI=1/C16H23NO2S/c1-3-5-11-17-15(18)10-12-20-16(17)13-8-6-7-9-14(13)19-4-2/h6-9,16H,3-5,10-12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1022 kcal/mol

Physical Properties
Molecular Weight: 293.431 g/mol	logS: -3.75018	SlogP: 3.945	Reactive groups: 0

Topological Properties
Globularity: 0.406434	Sterimol/B1: 2.48937	Sterimol/B2: 3.31842	Sterimol/B3: 6.95618
Sterimol/B4: 9.7325	Sterimol/L: 11.8922

Surface and Volume Properties
Accessible surface: 551.691	Positive charged surface: 379.869	Negative charged surface: 171.821	Volume: 295.75
Hydrophobic surface: 444.565	Hydrophilic surface: 107.126

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.