NCID-ZINC01588991

MMsINC code: MMs02244395

• Type: Neutral
• Formula: C₁₂H₁₆N₄O₃S
• SMILES: S(CC1OC(n2c3ncnc(N)c3cc2)C(O)C1O)C
• InChI: InChI=1/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8+,9+,12-/m1/s1

Potential Energy
Epot(MMFF94)=79.2598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.351 g/mol
• logS: -2.49986
• SlogP: 0.0912
• Reactive groups: 0

Topological Properties

• Globularity: 0.0850566
• Sterimol/B1: 2.23249
• Sterimol/B2: 2.97086
• Sterimol/B3: 4.22143
• Sterimol/B4: 6.19993
• Sterimol/L: 15.5824

Surface and Volume Properties

• Accessible surface: 508.607
• Positive charged surface: 355.627
• Negative charged surface: 148.342
• Volume: 261.25
• Hydrophobic surface: 259.58
• Hydrophilic surface: 249.027

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• 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