MMsINC Database Search


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MMsINC code: MMs02835103

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(OCCCCC)cc1)\C#N)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0171 kcal/mol

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

Topological Properties
Globularity: 0.0357961	Sterimol/B1: 4.02878	Sterimol/B2: 4.07275	Sterimol/B3: 4.41244
Sterimol/B4: 4.78138	Sterimol/L: 20.8899

Surface and Volume Properties
Accessible surface: 655.22	Positive charged surface: 373.71	Negative charged surface: 281.51	Volume: 343.5
Hydrophobic surface: 520.099	Hydrophilic surface: 135.121

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.