MMsINC Database Search


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

MMsINC code: MMs02746642

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C20H20N2O3S/c1-3-24-19(23)17-13(2)21-20(26)22-18(17)14-8-7-11-16(12-14)25-15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H2,21,22,26)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4982 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -6.16397	SlogP: 3.6193	Reactive groups: 0

Topological Properties
Globularity: 0.233588	Sterimol/B1: 2.50196	Sterimol/B2: 4.49999	Sterimol/B3: 5.29913
Sterimol/B4: 11.1145	Sterimol/L: 14.4005

Surface and Volume Properties
Accessible surface: 632.246	Positive charged surface: 369.518	Negative charged surface: 262.728	Volume: 345.75
Hydrophobic surface: 462.974	Hydrophilic surface: 169.272

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