MMsINC Database Search


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

MMsINC code: MMs00867571

Type: Neutral
Formula: C₁₃H₁₅N₃O₂S

SMILES:

S(CCC(Nc1ncnc2c1cccc2)C(O)=O)C

InChI:

InChI=1/C13H15N3O2S/c1-19-7-6-11(13(17)18)16-12-9-4-2-3-5-10(9)14-8-15-12/h2-5,8,11H,6-7H2,1H3,(H,17,18)(H,14,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4493 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -3.43163	SlogP: 2.248	Reactive groups: 0

Topological Properties
Globularity: 0.144189	Sterimol/B1: 2.11178	Sterimol/B2: 3.49812	Sterimol/B3: 4.29928
Sterimol/B4: 8.62091	Sterimol/L: 13.6263

Surface and Volume Properties
Accessible surface: 510.727	Positive charged surface: 306.179	Negative charged surface: 199.369	Volume: 255.375
Hydrophobic surface: 322.112	Hydrophilic surface: 188.615

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00867572
CHEMDIV-ZINC01744301