MMsINC Database Search


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

MMsINC code: MMs00413070

Type: Neutral
Formula: C₂₀H₁₉NO₅S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C20H19NO5S/c1-12-10-21(11-13(2)26-12)27(24,25)14-7-8-17-18(9-14)20(23)16-6-4-3-5-15(16)19(17)22/h3-9,12-13H,10-11H2,1-2H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8271 kcal/mol

Physical Properties
Molecular Weight: 385.44 g/mol	logS: -4.74446	SlogP: 2.2599	Reactive groups: 0

Topological Properties
Globularity: 0.122722	Sterimol/B1: 2.54181	Sterimol/B2: 3.42414	Sterimol/B3: 6.65925
Sterimol/B4: 6.99588	Sterimol/L: 16.0947

Surface and Volume Properties
Accessible surface: 599.921	Positive charged surface: 337.998	Negative charged surface: 261.923	Volume: 344.125
Hydrophobic surface: 416.333	Hydrophilic surface: 183.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.