MMsINC Database Search


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

MMsINC code: MMs00531335

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(OCCCC)=O)c1oc2c(n1)cccc2

InChI:

InChI=1/C20H20N2O4S/c1-2-3-12-25-19(24)14-8-10-15(11-9-14)21-18(23)13-27-20-22-16-6-4-5-7-17(16)26-20/h4-11H,2-3,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6636 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -7.06039	SlogP: 4.5155	Reactive groups: 0

Topological Properties
Globularity: 0.00765793	Sterimol/B1: 2.47693	Sterimol/B2: 2.71138	Sterimol/B3: 3.13744
Sterimol/B4: 5.4032	Sterimol/L: 25.5341

Surface and Volume Properties
Accessible surface: 699.432	Positive charged surface: 429.957	Negative charged surface: 269.475	Volume: 359.5
Hydrophobic surface: 511.047	Hydrophilic surface: 188.385

Pharmacophoric Properties
Hydrogen bond donors: 1	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.