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MMsINC code: MMs03175724

Type: Ionized
Formula: C₁₀H₁₂N₅O₃S-

SMILES:

S1CC(O)C(O)C([O-])C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H12N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(16)1-19-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)/q-1/t4-,6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4988 kcal/mol

Physical Properties
Molecular Weight: 282.304 g/mol	logS: -1.88344	SlogP: -0.7297	Reactive groups: 0

Topological Properties
Globularity: 0.092997	Sterimol/B1: 2.55632	Sterimol/B2: 3.81641	Sterimol/B3: 4.18014
Sterimol/B4: 6.52855	Sterimol/L: 14.0704

Surface and Volume Properties
Accessible surface: 444.183	Positive charged surface: 301.035	Negative charged surface: 143.148	Volume: 230.875
Hydrophobic surface: 164.181	Hydrophilic surface: 280.002

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs03175723
PUBCHEM-ZINC04824347