MMsINC Database Search


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

MMsINC code: MMs00878342

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1cc(OC)cc(OC)c1)cccc2)C

InChI:

InChI=1/C19H22N2O5S/c1-25-16-9-15(10-17(11-16)26-2)20-19(22)18-8-13-6-4-5-7-14(13)12-21(18)27(3,23)24/h4-7,9-11,18H,8,12H2,1-3H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.289 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.52354	SlogP: 2.29517	Reactive groups: 0

Topological Properties
Globularity: 0.101711	Sterimol/B1: 2.36386	Sterimol/B2: 3.46205	Sterimol/B3: 5.51538
Sterimol/B4: 6.96317	Sterimol/L: 18.0319

Surface and Volume Properties
Accessible surface: 621.567	Positive charged surface: 422.254	Negative charged surface: 199.313	Volume: 349.125
Hydrophobic surface: 525.341	Hydrophilic surface: 96.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.