MMsINC Database Search


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

MMsINC code: MMs00427657

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S

SMILES:

S(=O)(=O)(NC(C)c1onc(n1)-c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H18N4O4S/c1-12(18-20-17(21-26-18)14-6-4-3-5-7-14)22-27(24,25)16-10-8-15(9-11-16)19-13(2)23/h3-12,22H,1-2H3,(H,19,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2996 kcal/mol

Physical Properties
Molecular Weight: 386.432 g/mol	logS: -5.32627	SlogP: 2.83	Reactive groups: 0

Topological Properties
Globularity: 0.0399611	Sterimol/B1: 2.3651	Sterimol/B2: 3.79432	Sterimol/B3: 5.29614
Sterimol/B4: 5.58965	Sterimol/L: 21.1973

Surface and Volume Properties
Accessible surface: 638.727	Positive charged surface: 336.097	Negative charged surface: 302.63	Volume: 340.375
Hydrophobic surface: 441.127	Hydrophilic surface: 197.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.