MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02600981

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S1\C(=C\c2ccc(OCC=C)cc2)\C(=O)N(CCCC)C1=O

InChI:

InChI=1/C17H19NO3S/c1-3-5-10-18-16(19)15(22-17(18)20)12-13-6-8-14(9-7-13)21-11-4-2/h4,6-9,12H,2-3,5,10-11H2,1H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1652 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -4.57548	SlogP: 4.0878	Reactive groups: 0

Topological Properties
Globularity: 0.0246125	Sterimol/B1: 2.32051	Sterimol/B2: 4.41721	Sterimol/B3: 4.43125
Sterimol/B4: 4.92015	Sterimol/L: 20.7781

Surface and Volume Properties
Accessible surface: 593.898	Positive charged surface: 343.888	Negative charged surface: 250.01	Volume: 305.125
Hydrophobic surface: 399.559	Hydrophilic surface: 194.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.