MMsINC Database Search


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MMsINC code: MMs03473264

Type: Neutral
Formula: C₁₆H₂₅NO₂S

SMILES:

S(=O)(=O)(NC(\C(=C/CCC)\CCC)c1ccccc1)C

InChI:

InChI=1/C16H25NO2S/c1-4-6-11-14(10-5-2)16(17-20(3,18)19)15-12-8-7-9-13-15/h7-9,11-13,16-17H,4-6,10H2,1-3H3/b14-11-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3354 kcal/mol

Physical Properties
Molecular Weight: 295.447 g/mol	logS: -4.07136	SlogP: 3.899	Reactive groups: 0

Topological Properties
Globularity: 0.536929	Sterimol/B1: 2.48953	Sterimol/B2: 4.97165	Sterimol/B3: 5.10342
Sterimol/B4: 8.40093	Sterimol/L: 11.7466

Surface and Volume Properties
Accessible surface: 539.089	Positive charged surface: 330.601	Negative charged surface: 208.488	Volume: 303.625
Hydrophobic surface: 412.54	Hydrophilic surface: 126.549

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: no related molecules available.