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MMsINC code: MMs03672240

Type: Neutral
Formula: C₁₀H₁₃N₄O₄S+

SMILES:

[SH+]=C1N=CNc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/p+1/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.197 kcal/mol

Physical Properties
Molecular Weight: 285.304 g/mol	logS: -1.73421	SlogP: -2.1989	Reactive groups: 0

Topological Properties
Globularity: 0.0725105	Sterimol/B1: 2.9036	Sterimol/B2: 3.34268	Sterimol/B3: 3.70673
Sterimol/B4: 5.91724	Sterimol/L: 13.2748

Surface and Volume Properties
Accessible surface: 457.547	Positive charged surface: 305.079	Negative charged surface: 152.468	Volume: 233.125
Hydrophobic surface: 170.781	Hydrophilic surface: 286.766

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 1
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

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Ions/Tautomers related molecules

MMs03672241
PUBCHEM-ZINC06320742