MMsINC Database Search


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MMsINC code: MMs03498549

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7309 kcal/mol

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

Topological Properties
Globularity: 0.0811458	Sterimol/B1: 2.98965	Sterimol/B2: 3.96187	Sterimol/B3: 4.59313
Sterimol/B4: 6.36623	Sterimol/L: 17.7921

Surface and Volume Properties
Accessible surface: 610.458	Positive charged surface: 352.329	Negative charged surface: 258.129	Volume: 324.5
Hydrophobic surface: 478.77	Hydrophilic surface: 131.688

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.