ANALYTICONDISCOVERY-ZINC04147932

MMsINC code: MMs00029194

• Type: Neutral
• Formula: C₂₃H₃₀N₆O₅S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(Cc1cccnc1)C(=O)N)c1ccccc1
• InChI: InChI=1/C23H30N6O5S/c1-16(2)26-23(32)29-12-11-28(35(33,34)18-8-4-3-5-9-18)15-20(29)22(31)27-19(21(24)30)13-17-7-6-10-25-14-17/h3-10,14,16,19-20H,11-13,15H2,1-2H3,(H2,24,30)(H,26,32)(H,27,31)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=131.261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.596 g/mol
• logS: -3.03186
• SlogP: 0.08727
• Reactive groups: 0

Topological Properties

• Globularity: 0.136713
• Sterimol/B1: 2.01685
• Sterimol/B2: 3.36946
• Sterimol/B3: 7.36158
• Sterimol/B4: 10.3669
• Sterimol/L: 17.7759

Surface and Volume Properties

• Accessible surface: 760.427
• Positive charged surface: 490.789
• Negative charged surface: 269.637
• Volume: 455
• Hydrophobic surface: 532.37
• Hydrophilic surface: 228.057

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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