SIAL-ZINC04514042

MMsINC code: MMs03916269

• Type: Neutral
• Formula: C₁₃H₁₈N₆O₅S
• SMILES: S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)CC(N)C(O)=O
• InChI: InChI=1/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)/t5-,6-,8+,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=99.5261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.39 g/mol
• logS: -1.8443
• SlogP: -1.7317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0640004
• Sterimol/B1: 2.4936
• Sterimol/B2: 4.86784
• Sterimol/B3: 5.12419
• Sterimol/B4: 5.18356
• Sterimol/L: 17.8405

Surface and Volume Properties

• Accessible surface: 604.47
• Positive charged surface: 448.72
• Negative charged surface: 155.749
• Volume: 309.625
• Hydrophobic surface: 194.024
• Hydrophilic surface: 410.446

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• 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