MMsINC Database Search


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

MMsINC code: MMs00610830

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S=C1NC(C(C(=O)C)=C(N1)c1ccccc1)c1cc(O)c(O)cc1

InChI:

InChI=1/C18H16N2O3S/c1-10(21)15-16(11-5-3-2-4-6-11)19-18(24)20-17(15)12-7-8-13(22)14(23)9-12/h2-9,17,22-23H,1H3,(H2,19,20,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4849 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -4.70138	SlogP: 2.7124	Reactive groups: 1

Topological Properties
Globularity: 0.209006	Sterimol/B1: 2.30974	Sterimol/B2: 3.17261	Sterimol/B3: 5.5226
Sterimol/B4: 9.09525	Sterimol/L: 14.3172

Surface and Volume Properties
Accessible surface: 556.082	Positive charged surface: 291.397	Negative charged surface: 264.685	Volume: 310
Hydrophobic surface: 324.175	Hydrophilic surface: 231.907

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.