MMsINC Database Search


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

MMsINC code: MMs01641660

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1[nH]nc(c1)-c1ccc(cc1)C)\C=C\c1ccccc1

InChI:

InChI=1/C18H17N3O2S/c1-14-7-9-16(10-8-14)17-13-18(20-19-17)21-24(22,23)12-11-15-5-3-2-4-6-15/h2-13H,1H3,(H2,19,20,21)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2244 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.87973	SlogP: 3.79772	Reactive groups: 0

Topological Properties
Globularity: 0.0685309	Sterimol/B1: 3.30369	Sterimol/B2: 3.71165	Sterimol/B3: 3.92916
Sterimol/B4: 7.40179	Sterimol/L: 17.2004

Surface and Volume Properties
Accessible surface: 606.358	Positive charged surface: 303.582	Negative charged surface: 302.776	Volume: 315.875
Hydrophobic surface: 471.553	Hydrophilic surface: 134.805

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.