SIAL-ZINC04513836

MMsINC code: MMs03916230

• Type: Neutral
• Formula: C₁₆H₂₅N₆O₅S+
• SMILES: [S+](CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(CCC(N)C(O)=O)CC
• InChI: InChI=1/C16H26N6O5S/c1-2-28(4-3-8(17)16(25)26)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24,28H,2-5,17H2,1H3,(H,25,26)(H2,18,19,20)/p+1/t8-,9+,11-,12-,15+/m0/s1

Potential Energy
Epot(MMFF94)=192.001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.479 g/mol
• logS: -2.2429
• SlogP: -1.4366
• Reactive groups: 0

Topological Properties

• Globularity: 0.135996
• Sterimol/B1: 2.02337
• Sterimol/B2: 3.43401
• Sterimol/B3: 6.34467
• Sterimol/B4: 9.07632
• Sterimol/L: 16.3421

Surface and Volume Properties

• Accessible surface: 676.32
• Positive charged surface: 499.155
• Negative charged surface: 177.165
• Volume: 365.75
• Hydrophobic surface: 281.408
• Hydrophilic surface: 394.912

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