MMsINC Database Search


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MMsINC code: MMs02835093

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccccc1OCCCCC)\C#N)c1ccccc1

InChI:

InChI=1/C20H21NO3S/c1-2-3-9-14-24-20-13-8-7-10-17(20)15-19(16-21)25(22,23)18-11-5-4-6-12-18/h4-8,10-13,15H,2-3,9,14H2,1H3/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7706 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -5.85201	SlogP: 4.59398	Reactive groups: 0

Topological Properties
Globularity: 0.0578602	Sterimol/B1: 3.24265	Sterimol/B2: 3.54164	Sterimol/B3: 4.57395
Sterimol/B4: 9.18349	Sterimol/L: 17.0167

Surface and Volume Properties
Accessible surface: 644.948	Positive charged surface: 365.912	Negative charged surface: 279.036	Volume: 344.625
Hydrophobic surface: 515.597	Hydrophilic surface: 129.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.