MMsINC Database Search


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MMsINC code: MMs03501018

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccccc1OCCCC)\C#N)c1ccccc1

InChI:

InChI=1/C19H19NO3S/c1-2-3-13-23-19-12-8-7-9-16(19)14-18(15-20)24(21,22)17-10-5-4-6-11-17/h4-12,14H,2-3,13H2,1H3/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.019 kcal/mol

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

Topological Properties
Globularity: 0.131282	Sterimol/B1: 3.08062	Sterimol/B2: 4.1041	Sterimol/B3: 5.303
Sterimol/B4: 8.7723	Sterimol/L: 15.5513

Surface and Volume Properties
Accessible surface: 610.601	Positive charged surface: 351.375	Negative charged surface: 259.225	Volume: 325
Hydrophobic surface: 483.495	Hydrophilic surface: 127.106

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.