PUBCHEM-ZINC04774173

MMsINC code: MMs03169195

• Type: Neutral
• Formula: C₁₅H₁₈N₆O₄S₂
• SMILES: S(C)c1nc(SC)nc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1O
• InChI: InChI=1/C15H18N6O4S2/c1-26-13-7-6-10(16)17-4-18-11(6)21(12(7)19-15(20-13)27-2)14-9(24)8(23)5(3-22)25-14/h4-5,8-9,14,22-24H,3H2,1-2H3,(H2,16,17,18)/t5-,8+,9-,14+/m0/s1

Potential Energy
Epot(MMFF94)=109.536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.479 g/mol
• logS: -5.77528
• SlogP: 0.1075
• Reactive groups: 0

Topological Properties

• Globularity: 0.048926
• Sterimol/B1: 2.87826
• Sterimol/B2: 3.91337
• Sterimol/B3: 4.31792
• Sterimol/B4: 6.74391
• Sterimol/L: 15.0093

Surface and Volume Properties

• Accessible surface: 579.55
• Positive charged surface: 392.138
• Negative charged surface: 176.177
• Volume: 336.25
• Hydrophobic surface: 263.513
• Hydrophilic surface: 316.037

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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