MICROSOURCE-ZINC03977942

MMsINC code: MMs02188551

• Type: Neutral
• Formula: C₂₀H₂₀N₆O₉S
• SMILES: S(CC=1COC2N(C(=O)C2(OC)NC(=O)C(C(O)=O)c2ccc(O)cc2)C=1C(O)=O)c1nnnn1C
• InChI: InChI=1/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=129.547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.479 g/mol
• logS: -3.52603
• SlogP: -0.7685
• Reactive groups: 0

Topological Properties

• Globularity: 0.102933
• Sterimol/B1: 3.58624
• Sterimol/B2: 5.12008
• Sterimol/B3: 6.42039
• Sterimol/B4: 8.05911
• Sterimol/L: 18.2949

Surface and Volume Properties

• Accessible surface: 735.4
• Positive charged surface: 450.746
• Negative charged surface: 232.678
• Volume: 421
• Hydrophobic surface: 393.045
• Hydrophilic surface: 342.355

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0