MMsINC Database Search


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MMsINC code: MMs02835165

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1cc(OCCCCC)ccc1)\C#N)c1ccccc1

InChI:

InChI=1/C20H21NO3S/c1-2-3-7-13-24-18-10-8-9-17(14-18)15-20(16-21)25(22,23)19-11-5-4-6-12-19/h4-6,8-12,14-15H,2-3,7,13H2,1H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1469 kcal/mol

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

Topological Properties
Globularity: 0.0484993	Sterimol/B1: 4.04341	Sterimol/B2: 4.19044	Sterimol/B3: 4.32089
Sterimol/B4: 7.8582	Sterimol/L: 17.3849

Surface and Volume Properties
Accessible surface: 654.717	Positive charged surface: 370.208	Negative charged surface: 284.509	Volume: 343.25
Hydrophobic surface: 519.196	Hydrophilic surface: 135.521

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.