MMsINC Database Search


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MMsINC code: MMs03501213

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2291 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -5.29549	SlogP: 4.1222	Reactive groups: 0

Topological Properties
Globularity: 0.0885999	Sterimol/B1: 2.92124	Sterimol/B2: 3.31065	Sterimol/B3: 5.5355
Sterimol/B4: 7.6047	Sterimol/L: 18.059

Surface and Volume Properties
Accessible surface: 614.225	Positive charged surface: 352.002	Negative charged surface: 262.223	Volume: 327.5
Hydrophobic surface: 482.418	Hydrophilic surface: 131.807

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.