NCID-ZINC04803642

MMsINC code: MMs02408091

• Type: Neutral
• Formula: C₂₉H₃₄N₈O₆S
• SMILES: S(NC(=O)NC(Cc1ccc(OC)cc1)C(=O)NC1C(O)C(OC1CO)n1c2ncnc(N(C)C)c2nc1)c1ccccc1
• InChI: InChI=1/C29H34N8O6S/c1-36(2)25-23-26(31-15-30-25)37(16-32-23)28-24(39)22(21(14-38)43-28)34-27(40)20(13-17-9-11-18(42-3)12-10-17)33-29(41)35-44-19-7-5-4-6-8-19/h4-12,15-16,20-22,24,28,38-39H,13-14H2,1-3H3,(H,34,40)(H2,33,35,41)/t20-,21+,22-,24+,28-/m1/s1

Potential Energy
Epot(MMFF94)=233.822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.707 g/mol
• logS: -6.36552
• SlogP: 1.34957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0405278
• Sterimol/B1: 2.44103
• Sterimol/B2: 6.3069
• Sterimol/B3: 7.04839
• Sterimol/B4: 7.27833
• Sterimol/L: 24.2504

Surface and Volume Properties

• Accessible surface: 926.701
• Positive charged surface: 662.335
• Negative charged surface: 264.366
• Volume: 556.25
• Hydrophobic surface: 691.21
• Hydrophilic surface: 235.491

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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