MMsINC Database Search


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

MMsINC code: MMs00718103

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CCCC)C1=O

InChI:

InChI=1/C15H15NO4S/c1-2-3-6-16-14(17)13(21-15(16)18)8-10-4-5-11-12(7-10)20-9-19-11/h4-5,7-8H,2-3,6,9H2,1H3/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9137 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.98397	SlogP: 3.2517	Reactive groups: 0

Topological Properties
Globularity: 0.0305644	Sterimol/B1: 2.36041	Sterimol/B2: 4.14955	Sterimol/B3: 4.30325
Sterimol/B4: 4.83184	Sterimol/L: 17.4537

Surface and Volume Properties
Accessible surface: 532.908	Positive charged surface: 324.654	Negative charged surface: 208.255	Volume: 271.625
Hydrophobic surface: 349.034	Hydrophilic surface: 183.874

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.