PUBCHEM-ZINC06019763

MMsINC code: MMs03494990

• Type: Neutral
• Formula: C₁₂H₁₆N₄O₃S
• SMILES: S(CC1OC(n2c3c(nc2)c(ncc3)N)C(O)C1O)C
• InChI: InChI=1/C12H16N4O3S/c1-20-4-7-9(17)10(18)12(19-7)16-5-15-8-6(16)2-3-14-11(8)13/h2-3,5,7,9-10,12,17-18H,4H2,1H3,(H2,13,14)/t7-,9-,10-,12-/m1/s1

Potential Energy
Epot(MMFF94)=83.0625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.351 g/mol
• logS: -1.2316
• SlogP: 0.0912
• Reactive groups: 0

Topological Properties

• Globularity: 0.0570547
• Sterimol/B1: 2.1789
• Sterimol/B2: 2.91682
• Sterimol/B3: 3.65984
• Sterimol/B4: 6.90743
• Sterimol/L: 15.4937

Surface and Volume Properties

• Accessible surface: 511.105
• Positive charged surface: 360.339
• Negative charged surface: 150.766
• Volume: 260.375
• Hydrophobic surface: 281.533
• Hydrophilic surface: 229.572

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