MMsINC Database Search


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

MMsINC code: MMs01606152

Type: Neutral
Formula: C₁₆H₁₈N₄O₂S

SMILES:

S(=O)(=O)(N(C)C)c1cc2nc(n(c2cc1)CC)-c1cccnc1

InChI:

InChI=1/C16H18N4O2S/c1-4-20-15-8-7-13(23(21,22)19(2)3)10-14(15)18-16(20)12-6-5-9-17-11-12/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1399 kcal/mol

Physical Properties
Molecular Weight: 330.412 g/mol	logS: -3.36688	SlogP: 2.6349	Reactive groups: 0

Topological Properties
Globularity: 0.0443152	Sterimol/B1: 2.27924	Sterimol/B2: 3.53157	Sterimol/B3: 3.72364
Sterimol/B4: 7.44294	Sterimol/L: 16.1746

Surface and Volume Properties
Accessible surface: 550.663	Positive charged surface: 382.801	Negative charged surface: 167.862	Volume: 303
Hydrophobic surface: 438.193	Hydrophilic surface: 112.47

Pharmacophoric Properties
Hydrogen bond donors: 0	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.