MMsINC Database Search


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

MMsINC code: MMs02588088

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(C1CC(=O)N(CC=C)C1=O)c1ccccc1C(OC)=O

InChI:

InChI=1/C15H15NO4S/c1-3-8-16-13(17)9-12(14(16)18)21-11-7-5-4-6-10(11)15(19)20-2/h3-7,12H,1,8-9H2,2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4519 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.76889	SlogP: 1.8788	Reactive groups: 0

Topological Properties
Globularity: 0.0898947	Sterimol/B1: 2.48073	Sterimol/B2: 3.10771	Sterimol/B3: 4.90296
Sterimol/B4: 6.9676	Sterimol/L: 15.5312

Surface and Volume Properties
Accessible surface: 527.895	Positive charged surface: 330.377	Negative charged surface: 197.518	Volume: 277.125
Hydrophobic surface: 363.861	Hydrophilic surface: 164.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.