MMsINC Database Search


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

MMsINC code: MMs00744386

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S1\C(=C/c2cc(OCCOCCOc3cc(ccc3)C)ccc2)\C(=O)NC1=N

InChI:

InChI=1/C21H22N2O4S/c1-15-4-2-6-17(12-15)26-10-8-25-9-11-27-18-7-3-5-16(13-18)14-19-20(24)23-21(22)28-19/h2-7,12-14H,8-11H2,1H3,(H2,22,23,24)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3248 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -5.80308	SlogP: 3.60809	Reactive groups: 0

Topological Properties
Globularity: 0.158964	Sterimol/B1: 2.40538	Sterimol/B2: 5.42133	Sterimol/B3: 5.68336
Sterimol/B4: 7.67324	Sterimol/L: 17.8387

Surface and Volume Properties
Accessible surface: 728.43	Positive charged surface: 459.012	Negative charged surface: 269.418	Volume: 373
Hydrophobic surface: 535.188	Hydrophilic surface: 193.242

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.