MMsINC Database Search


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

MMsINC code: MMs00503605

Type: Neutral
Formula: C₁₈H₁₉NO₂S

SMILES:

S1CC(Oc2ccc(cc2)\C=N\Cc2ccc(OC)cc2)C1

InChI:

InChI=1/C18H19NO2S/c1-20-16-6-2-14(3-7-16)10-19-11-15-4-8-17(9-5-15)21-18-12-22-13-18/h2-9,11,18H,10,12-13H2,1H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0632 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -4.49514	SlogP: 4.0749	Reactive groups: 0

Topological Properties
Globularity: 0.0818852	Sterimol/B1: 2.30635	Sterimol/B2: 2.68946	Sterimol/B3: 5.47995
Sterimol/B4: 6.56976	Sterimol/L: 18.0349

Surface and Volume Properties
Accessible surface: 599.065	Positive charged surface: 315.485	Negative charged surface: 199.363	Volume: 309.875
Hydrophobic surface: 476.943	Hydrophilic surface: 122.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.