MMsINC Database Search


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

MMsINC code: MMs02332175

Type: Ionized
Formula: C₁₂H₁₀N₅O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)Cn1c2NC=NC(=O)c2nc1

InChI:

InChI=1/C12H11N5O3S/c13-21(19,20)9-3-1-8(2-4-9)5-17-7-16-10-11(17)14-6-15-12(10)18/h1-4,6-7H,5H2,(H3,13,14,15,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3983 kcal/mol

Physical Properties
Molecular Weight: 304.31 g/mol	logS: -3.06904	SlogP: 0.7634	Reactive groups: 0

Topological Properties
Globularity: 0.137411	Sterimol/B1: 2.94964	Sterimol/B2: 3.3225	Sterimol/B3: 4.8817
Sterimol/B4: 5.8177	Sterimol/L: 14.6874

Surface and Volume Properties
Accessible surface: 480.189	Positive charged surface: 247.103	Negative charged surface: 233.086	Volume: 250.875
Hydrophobic surface: 237.084	Hydrophilic surface: 243.105

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

Parent related molecule:

MMs02332174
NCID-ZINC01703015