MMsINC Database Search


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

MMsINC code: MMs00126228

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1[nH]c2cccnc2n1

InChI:

InChI=1/C15H14N4O2S/c1-21-12-7-3-2-5-10(12)17-13(20)9-22-15-18-11-6-4-8-16-14(11)19-15/h2-8H,9H2,1H3,(H,17,20)(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.418 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -5.45345	SlogP: 2.6973	Reactive groups: 0

Topological Properties
Globularity: 0.00957378	Sterimol/B1: 2.36644	Sterimol/B2: 2.5087	Sterimol/B3: 2.98425
Sterimol/B4: 7.40945	Sterimol/L: 18.3424

Surface and Volume Properties
Accessible surface: 561.382	Positive charged surface: 368.247	Negative charged surface: 193.135	Volume: 284.75
Hydrophobic surface: 404.944	Hydrophilic surface: 156.438

Pharmacophoric Properties
Hydrogen bond donors: 3	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.