NCID-ZINC04758496

MMsINC code: MMs02400777

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₇S
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C
• InChI: InChI=1/C16H18N4O7S/c1-7(21)24-4-10-12(25-8(2)22)13(26-9(3)23)16(27-10)20-6-19-11-14(20)17-5-18-15(11)28/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,28)/t10-,12-,13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=102.595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.407 g/mol
• logS: -3.72222
• SlogP: 0.4318
• Reactive groups: 0

Topological Properties

• Globularity: 0.231085
• Sterimol/B1: 2.50459
• Sterimol/B2: 5.09903
• Sterimol/B3: 6.31922
• Sterimol/B4: 7.92686
• Sterimol/L: 15.6451

Surface and Volume Properties

• Accessible surface: 628.26
• Positive charged surface: 354.423
• Negative charged surface: 273.837
• Volume: 345.5
• Hydrophobic surface: 360.312
• Hydrophilic surface: 267.948

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 1