MMsINC Database Search


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

MMsINC code: MMs03932781

Type: Neutral
Formula: C₁₀H₁₁N₅O₃S

SMILES:

S(=O)(=O)(N)c1ccc(N\N=C/2\C(=NNC\2=O)C)cc1

InChI:

InChI=1/C10H11N5O3S/c1-6-9(10(16)15-12-6)14-13-7-2-4-8(5-3-7)19(11,17)18/h2-5,13H,1H3,(H2,11,17,18)(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3742 kcal/mol

Physical Properties
Molecular Weight: 281.296 g/mol	logS: -2.63123	SlogP: -0.3924	Reactive groups: 0

Topological Properties
Globularity: 0.0255407	Sterimol/B1: 1.969	Sterimol/B2: 2.87786	Sterimol/B3: 3.13704
Sterimol/B4: 6.60314	Sterimol/L: 14.8559

Surface and Volume Properties
Accessible surface: 478.969	Positive charged surface: 254.689	Negative charged surface: 224.28	Volume: 229.25
Hydrophobic surface: 210.814	Hydrophilic surface: 268.155

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.