MMsINC Database Search


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

MMsINC code: MMs01268266

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

s1c(C)c(nc1NC(=O)Cc1cc(OC)c(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O4S/c1-13-20(15-6-8-16(25-2)9-7-15)23-21(28-13)22-19(24)12-14-5-10-17(26-3)18(11-14)27-4/h5-11H,12H2,1-4H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.981 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -5.74742	SlogP: 4.32549	Reactive groups: 0

Topological Properties
Globularity: 0.0500198	Sterimol/B1: 2.39173	Sterimol/B2: 2.82784	Sterimol/B3: 6.11157
Sterimol/B4: 6.36605	Sterimol/L: 22.2515

Surface and Volume Properties
Accessible surface: 690.583	Positive charged surface: 495.033	Negative charged surface: 195.549	Volume: 373.5
Hydrophobic surface: 601.292	Hydrophilic surface: 89.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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.