MMsINC Database Search


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

MMsINC code: MMs02392253

Type: Ionized
Formula: C₈H₈N₇O₂S-

SMILES:

S(N=Nc1[nH]c2ncnc(N)c2n1)CCC(=O)[O-]

InChI:

InChI=1/C8H9N7O2S/c9-6-5-7(11-3-10-6)13-8(12-5)14-15-18-2-1-4(16)17/h3H,1-2H2,(H,16,17)(H3,9,10,11,12,13)/p-1/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.30889 kcal/mol

Physical Properties
Molecular Weight: 266.265 g/mol	logS: -3.41677	SlogP: -0.193	Reactive groups: 0

Topological Properties
Globularity: 0.0435745	Sterimol/B1: 3.15577	Sterimol/B2: 3.3605	Sterimol/B3: 4.23204
Sterimol/B4: 4.73139	Sterimol/L: 14.1362

Surface and Volume Properties
Accessible surface: 470.675	Positive charged surface: 276.383	Negative charged surface: 194.291	Volume: 212.25
Hydrophobic surface: 170.857	Hydrophilic surface: 299.818

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 2	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:

MMs02392252
NCID-ZINC04627954