MMsINC Database Search


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

MMsINC code: MMs00532430

Type: Neutral
Formula: C₁₅H₁₅N₅O₂S

SMILES:

S(CCOc1ccc(cc1)C(=O)C)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C15H15N5O2S/c1-9(21)10-2-4-11(5-3-10)22-6-7-23-15-19-12-13(16)17-8-18-14(12)20-15/h2-5,8H,6-7H2,1H3,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7522 kcal/mol

Physical Properties
Molecular Weight: 329.384 g/mol	logS: -5.28421	SlogP: 2.3088	Reactive groups: 0

Topological Properties
Globularity: 0.00461838	Sterimol/B1: 2.37634	Sterimol/B2: 2.51232	Sterimol/B3: 3.47807
Sterimol/B4: 5.34937	Sterimol/L: 20.3869

Surface and Volume Properties
Accessible surface: 582.779	Positive charged surface: 379.675	Negative charged surface: 203.105	Volume: 294.625
Hydrophobic surface: 312.029	Hydrophilic surface: 270.75

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: no related molecules available.