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MMsINC code: MMs00838875

Type: Ionized
Formula: C₈H₈N₅O₂S-

SMILES:

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

InChI:

InChI=1/C8H9N5O2S/c1-3(7(14)15)16-8-12-4-5(9)10-2-11-6(4)13-8/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)=22.8058 kcal/mol

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

Topological Properties
Globularity: 0.0631844	Sterimol/B1: 2.3019	Sterimol/B2: 3.37912	Sterimol/B3: 4.86399
Sterimol/B4: 5.13116	Sterimol/L: 13.5457

Surface and Volume Properties
Accessible surface: 417.69	Positive charged surface: 254.739	Negative charged surface: 162.95	Volume: 194.375
Hydrophobic surface: 98.2704	Hydrophilic surface: 319.4196

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:

MMs00838874
CHEMDIV-ZINC00203088