MMsINC Database Search


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MMsINC code: MMs02835164

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

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

InChI:

InChI=1/C19H19NO3S/c1-2-3-12-23-17-9-7-8-16(13-17)14-19(15-20)24(21,22)18-10-5-4-6-11-18/h4-11,13-14H,2-3,12H2,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3649 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -5.33679	SlogP: 4.20388	Reactive groups: 0

Topological Properties
Globularity: 0.0592339	Sterimol/B1: 2.95245	Sterimol/B2: 4.21884	Sterimol/B3: 4.28707
Sterimol/B4: 8.44011	Sterimol/L: 16.4976

Surface and Volume Properties
Accessible surface: 617.561	Positive charged surface: 342.148	Negative charged surface: 275.413	Volume: 326.625
Hydrophobic surface: 484.611	Hydrophilic surface: 132.95

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.