MMsINC Database Search


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

MMsINC code: MMs00799177

Type: Neutral
Formula: C₁₅H₁₃N₃O₃S

SMILES:

S=C(Nc1cccnc1)NC(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C15H13N3O3S/c19-14(18-15(22)17-11-2-1-5-16-9-11)10-3-4-12-13(8-10)21-7-6-20-12/h1-5,8-9H,6-7H2,(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.067 kcal/mol

Physical Properties
Molecular Weight: 315.353 g/mol	logS: -3.80982	SlogP: 1.9796	Reactive groups: 0

Topological Properties
Globularity: 0.0162387	Sterimol/B1: 2.36406	Sterimol/B2: 2.88314	Sterimol/B3: 3.63702
Sterimol/B4: 5.29474	Sterimol/L: 18.5446

Surface and Volume Properties
Accessible surface: 527.232	Positive charged surface: 354.468	Negative charged surface: 172.764	Volume: 276.25
Hydrophobic surface: 383.368	Hydrophilic surface: 143.864

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.