NCID-ZINC04963195

MMsINC code: MMs02419850

• Type: Neutral
• Formula: C₁₄H₁₆BrN₃O₄S
• SMILES: Brc1c2c(ncnc2SCC=C)n(c1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C14H16BrN3O4S/c1-2-3-23-13-9-7(15)4-18(12(9)16-6-17-13)14-11(21)10(20)8(5-19)22-14/h2,4,6,8,10-11,14,19-21H,1,3,5H2/t8-,10+,11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=81.9698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.269 g/mol
• logS: -4.19258
• SlogP: 1.1789
• Reactive groups: 0

Topological Properties

• Globularity: 0.0437508
• Sterimol/B1: 2.96632
• Sterimol/B2: 3.93
• Sterimol/B3: 4.53746
• Sterimol/B4: 5.41243
• Sterimol/L: 17.8722

Surface and Volume Properties

• Accessible surface: 590.045
• Positive charged surface: 357.085
• Negative charged surface: 227.014
• Volume: 314.375
• Hydrophobic surface: 310.586
• Hydrophilic surface: 279.459

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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