MMsINC Database Search


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

MMsINC code: MMs01207955

Type: Neutral
Formula: C₁₅H₁₃NO₄S

SMILES:

S(Oc1ccc(cc1)-c1oc2c(n1)cccc2)(=O)(=O)CC

InChI:

InChI=1/C15H13NO4S/c1-2-21(17,18)20-12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)19-15/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8111 kcal/mol

Physical Properties
Molecular Weight: 303.338 g/mol	logS: -5.30123	SlogP: 3.2233	Reactive groups: 1

Topological Properties
Globularity: 0.040777	Sterimol/B1: 2.41838	Sterimol/B2: 2.73852	Sterimol/B3: 4.58248
Sterimol/B4: 5.81036	Sterimol/L: 16.6573

Surface and Volume Properties
Accessible surface: 517.359	Positive charged surface: 276.62	Negative charged surface: 240.739	Volume: 264.625
Hydrophobic surface: 383.084	Hydrophilic surface: 134.275

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.