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MMsINC code: MMs02630792

Type: Ionized
Formula: C₈H₈N₅O₂S-

SMILES:

S(C(C(=O)[O-])C)c1nc(nc2[nH]cnc12)N

InChI:

InChI=1/C8H9N5O2S/c1-3(7(14)15)16-6-4-5(11-2-10-4)12-8(9)13-6/h2-3H,1H3,(H,14,15)(H3,9,10,11,12,13)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7385 kcal/mol

Physical Properties
Molecular Weight: 238.251 g/mol	logS: -3.71072	SlogP: -0.8344	Reactive groups: 0

Topological Properties
Globularity: 0.0620966	Sterimol/B1: 2.36715	Sterimol/B2: 4.53098	Sterimol/B3: 4.56002
Sterimol/B4: 4.79564	Sterimol/L: 12.1155

Surface and Volume Properties
Accessible surface: 413.119	Positive charged surface: 258.549	Negative charged surface: 154.571	Volume: 195.25
Hydrophobic surface: 130.297	Hydrophilic surface: 282.822

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

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Parent related molecule:

MMs02630791
PUBCHEM-ZINC00057186