MMsINC Database Search


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

MMsINC code: MMs00440347

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S=C1NC(C(C(=O)COCC)=C(N1)C)c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C21H22N2O3S/c1-3-25-13-18(24)19-14(2)22-21(27)23-20(19)15-8-7-11-17(12-15)26-16-9-5-4-6-10-16/h4-12,20H,3,13H2,1-2H3,(H2,22,23,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6746 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.90994	SlogP: 3.9728	Reactive groups: 1

Topological Properties
Globularity: 0.106762	Sterimol/B1: 2.37008	Sterimol/B2: 3.65532	Sterimol/B3: 4.03691
Sterimol/B4: 12.55	Sterimol/L: 16.0961

Surface and Volume Properties
Accessible surface: 670.02	Positive charged surface: 385.576	Negative charged surface: 284.444	Volume: 365.25
Hydrophobic surface: 502.99	Hydrophilic surface: 167.03

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.