SIAL-ZINC04514038

MMsINC code: MMs03916267

• 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)=119.451 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: 0.0440374
• Sterimol/B1: 2.33755
• Sterimol/B2: 4.56095
• Sterimol/B3: 5.1046
• Sterimol/B4: 5.54107
• Sterimol/L: 17.7174

Surface and Volume Properties

• Accessible surface: 592.2
• Positive charged surface: 427.326
• Negative charged surface: 164.875
• Volume: 306.5
• Hydrophobic surface: 178.703
• Hydrophilic surface: 413.497

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