NCID-ZINC05341488

MMsINC code: MMs02453783

• Type: Neutral
• Formula: C₁₆H₁₈N₆O₄S
• SMILES: S(Cc1ccccc1)c1nc(nc2n(nnc12)C1OC(CO)C(O)C1O)N
• InChI: InChI=1/C16H18N6O4S/c17-16-18-13-10(14(19-16)27-7-8-4-2-1-3-5-8)20-21-22(13)15-12(25)11(24)9(6-23)26-15/h1-5,9,11-12,15,23-25H,6-7H2,(H2,17,18,19)/t9-,11+,12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=82.8073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.424 g/mol
• logS: -3.7058
• SlogP: 0.0692
• Reactive groups: 0

Topological Properties

• Globularity: 0.0561095
• Sterimol/B1: 2.4775
• Sterimol/B2: 3.52115
• Sterimol/B3: 4.22578
• Sterimol/B4: 7.04556
• Sterimol/L: 19.3874

Surface and Volume Properties

• Accessible surface: 647.27
• Positive charged surface: 404.795
• Negative charged surface: 242.476
• Volume: 336.5
• Hydrophobic surface: 313.492
• Hydrophilic surface: 333.778

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