OTAVA-ZINC04642533

MMsINC code: MMs02585001

• Type: Neutral
• Formula: C₂₅H₂₉N₅O₆S₂
• SMILES: S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1
• InChI: InChI=1/C25H29N5O6S2/c1-16-13-17(2)27-25(26-16)29-37(32,33)22-11-7-21(8-12-22)28-24(31)20-5-9-23(10-6-20)38(34,35)30-14-18(3)36-19(4)15-30/h5-13,18-19H,14-15H2,1-4H3,(H,28,31)(H,26,27,29)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=70.3984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 559.668 g/mol
• logS: -6.00755
• SlogP: 2.94444
• Reactive groups: 0

Topological Properties

• Globularity: 0.0320108
• Sterimol/B1: 2.7029
• Sterimol/B2: 3.3835
• Sterimol/B3: 5.244
• Sterimol/B4: 8.20759
• Sterimol/L: 24.0224

Surface and Volume Properties

• Accessible surface: 831.379
• Positive charged surface: 483.627
• Negative charged surface: 347.752
• Volume: 487.125
• Hydrophobic surface: 581.703
• Hydrophilic surface: 249.676

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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