MMsINC Database Search


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MMsINC code: MMs03501160

Type: Neutral
Formula: C₂₁H₂₃NO₄S

SMILES:

S(=O)(=O)(\C(=C/c1cccc(OC)c1OCCCCC)\C#N)c1ccccc1

InChI:

InChI=1/C21H23NO4S/c1-3-4-8-14-26-21-17(10-9-13-20(21)25-2)15-19(16-22)27(23,24)18-11-6-5-7-12-18/h5-7,9-13,15H,3-4,8,14H2,1-2H3/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.272 kcal/mol

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -5.90239	SlogP: 4.60258	Reactive groups: 0

Topological Properties
Globularity: 0.204511	Sterimol/B1: 3.85862	Sterimol/B2: 4.22697	Sterimol/B3: 5.62932
Sterimol/B4: 9.81937	Sterimol/L: 14.4871

Surface and Volume Properties
Accessible surface: 648.651	Positive charged surface: 407.851	Negative charged surface: 240.801	Volume: 369.625
Hydrophobic surface: 517.279	Hydrophilic surface: 131.372

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.