NCID-ZINC04715393

MMsINC code: MMs02396468

• Type: Neutral
• Formula: C₁₆H₂₀N₄O₄S
• SMILES: S=C(NCc1ccccc1)c1ncn(C2OC(CO)C(O)C2O)c1N
• InChI: InChI=1/C16H20N4O4S/c17-14-11(15(25)18-6-9-4-2-1-3-5-9)19-8-20(14)16-13(23)12(22)10(7-21)24-16/h1-5,8,10,12-13,16,21-23H,6-7,17H2,(H,18,25)/t10-,12+,13+,16+/m0/s1

Potential Energy
Epot(MMFF94)=136.033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.426 g/mol
• logS: -2.78175
• SlogP: -0.096
• Reactive groups: 0

Topological Properties

• Globularity: 0.0545832
• Sterimol/B1: 3.39173
• Sterimol/B2: 3.59381
• Sterimol/B3: 3.7858
• Sterimol/B4: 7.3054
• Sterimol/L: 16.8943

Surface and Volume Properties

• Accessible surface: 606.324
• Positive charged surface: 378.864
• Negative charged surface: 227.46
• Volume: 323.875
• Hydrophobic surface: 343.311
• Hydrophilic surface: 263.013

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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