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MMsINC code: MMs03672239

Type: Ionized
Formula: C₁₀H₁₂N₄O₄S

SMILES:

[SH+]=C1N=CNc2n(cnc12)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C10H11N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-16H,1H2,(H,11,12,19)/q-1/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)=41.5727 kcal/mol

Physical Properties
Molecular Weight: 284.296 g/mol	logS: -1.80573	SlogP: -1.7607	Reactive groups: 0

Topological Properties
Globularity: 0.142337	Sterimol/B1: 3.01236	Sterimol/B2: 3.04068	Sterimol/B3: 4.23337
Sterimol/B4: 6.01964	Sterimol/L: 12.4397

Surface and Volume Properties
Accessible surface: 439.384	Positive charged surface: 273.216	Negative charged surface: 166.167	Volume: 228.75
Hydrophobic surface: 211.864	Hydrophilic surface: 227.52

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	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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Parent related molecule:

MMs03672238
PUBCHEM-ZINC06320741