PUBCHEM-ZINC03873907

MMsINC code: MMs03082100

• Type: Neutral
• Formula: C₁₅H₂₃N₆O₅S+
• SMILES: [S+](CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(CCC(N)C(O)=O)C
• InChI: InChI=1/C15H24N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23,27H,2-4,16H2,1H3,(H,24,25)(H2,17,18,19)/p+1/t7-,8-,10+,11+,14-/m1/s1

Potential Energy
Epot(MMFF94)=165.186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.452 g/mol
• logS: -1.91569
• SlogP: -1.8267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0747088
• Sterimol/B1: 2.33062
• Sterimol/B2: 2.4434
• Sterimol/B3: 5.56841
• Sterimol/B4: 8.19978
• Sterimol/L: 18.0355

Surface and Volume Properties

• Accessible surface: 651.223
• Positive charged surface: 489.393
• Negative charged surface: 161.83
• Volume: 350.75
• Hydrophobic surface: 250.131
• Hydrophilic surface: 401.092

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1