MMsINC Database Search


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

MMsINC code: MMs02251686

Type: Neutral
Formula: C₁₄H₁₂N₄O₃S

SMILES:

S=C(Nc1cnc(nc1C(O)=O)C)NC(=O)c1ccccc1

InChI:

InChI=1/C14H12N4O3S/c1-8-15-7-10(11(16-8)13(20)21)17-14(22)18-12(19)9-5-3-2-4-6-9/h2-7H,1H3,(H,20,21)(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.496 kcal/mol

Physical Properties
Molecular Weight: 316.341 g/mol	logS: -3.83583	SlogP: 1.61002	Reactive groups: 0

Topological Properties
Globularity: 0.0179033	Sterimol/B1: 2.66833	Sterimol/B2: 3.04381	Sterimol/B3: 3.07332
Sterimol/B4: 6.59944	Sterimol/L: 17.1534

Surface and Volume Properties
Accessible surface: 540.037	Positive charged surface: 304.145	Negative charged surface: 235.892	Volume: 272.375
Hydrophobic surface: 305.555	Hydrophilic surface: 234.482

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02251687
NCID-ZINC01597933