SIAL-ZINC02384699

MMsINC code: MMs03914208

• Type: Neutral
• Formula: C₂₅H₂₅N₇O₂S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1[nH]c2cc(N3CCN(CC3)C)ccc2n1
• InChI: InChI=1/C25H25N7O2S/c1-31-10-12-32(13-11-31)18-5-9-21-23(15-18)30-25(28-21)17-4-8-20-22(14-17)29-24(27-20)16-2-6-19(7-3-16)35(26,33)34/h2-9,14-15H,10-13H2,1H3,(H,27,29)(H,28,30)(H2,26,33,34)

Potential Energy
Epot(MMFF94)=134.862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.588 g/mol
• logS: -7.79635
• SlogP: 3.1724
• Reactive groups: 0

Topological Properties

• Globularity: 0.00892083
• Sterimol/B1: 2.89433
• Sterimol/B2: 3.50073
• Sterimol/B3: 4.67625
• Sterimol/B4: 4.87491
• Sterimol/L: 26.5279

Surface and Volume Properties

• Accessible surface: 785.766
• Positive charged surface: 509.502
• Negative charged surface: 276.264
• Volume: 439.625
• Hydrophobic surface: 569.102
• Hydrophilic surface: 216.664

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0