PUBCHEM-ZINC06865172

MMsINC code: MMs03883295

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₄S+
• SMILES: [SH+]=C1N=C(Nc2n(cnc12)C1OC(CO)C(O)C1O)N
• InChI: InChI=1/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/p+1/t3-,5+,6+,9-/m0/s1

Potential Energy
Epot(MMFF94)=78.4419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.319 g/mol
• logS: -1.78514
• SlogP: -2.9125
• Reactive groups: 0

Topological Properties

• Globularity: 0.0994696
• Sterimol/B1: 3.12647
• Sterimol/B2: 3.66165
• Sterimol/B3: 4.12934
• Sterimol/B4: 6.18256
• Sterimol/L: 13.9086

Surface and Volume Properties

• Accessible surface: 489.078
• Positive charged surface: 341.255
• Negative charged surface: 147.824
• Volume: 245.75
• Hydrophobic surface: 169.99
• Hydrophilic surface: 319.088

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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