MMsINC Database Search


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

MMsINC code: MMs02671348

Type: Neutral
Formula: C₁₆H₁₆N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(c2c(n1)cc(OC)cc2)C)c1ccc(N)cc1

InChI:

InChI=1/C16H16N4O3S/c1-10-14-8-5-12(23-2)9-15(14)19-16(18-10)20-24(21,22)13-6-3-11(17)4-7-13/h3-9H,17H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9401 kcal/mol

Physical Properties
Molecular Weight: 344.395 g/mol	logS: -4.48265	SlogP: 2.32982	Reactive groups: 0

Topological Properties
Globularity: 0.157128	Sterimol/B1: 2.15811	Sterimol/B2: 2.18003	Sterimol/B3: 6.4809
Sterimol/B4: 8.51651	Sterimol/L: 14.0825

Surface and Volume Properties
Accessible surface: 555.525	Positive charged surface: 343.384	Negative charged surface: 206.83	Volume: 302.875
Hydrophobic surface: 371.382	Hydrophilic surface: 184.143

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