MMsINC Database Search


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

MMsINC code: MMs00246509

Type: Neutral
Formula: C₁₇H₁₆N₆O₃S

SMILES:

S(CC(=O)Nc1nc(ccc1)C)c1nnnn1-c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C17H16N6O3S/c1-11-5-3-8-14(18-11)19-15(24)10-27-17-20-21-22-23(17)13-7-4-6-12(9-13)16(25)26-2/h3-9H,10H2,1-2H3,(H,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.47 kcal/mol

Physical Properties
Molecular Weight: 384.42 g/mol	logS: -4.42114	SlogP: 1.88312	Reactive groups: 0

Topological Properties
Globularity: 0.0188725	Sterimol/B1: 1.98348	Sterimol/B2: 3.38875	Sterimol/B3: 3.53064
Sterimol/B4: 9.13367	Sterimol/L: 20.6392

Surface and Volume Properties
Accessible surface: 656.066	Positive charged surface: 375.485	Negative charged surface: 246.823	Volume: 338.375
Hydrophobic surface: 486.224	Hydrophilic surface: 169.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.