SIAL-ZINC04517204

MMsINC code: MMs03916311

• Type: Neutral
• Formula: C₂₅H₂₆N₄O₅S
• SMILES: S(=O)(=O)(NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1c2c(ccc1)c(N(C)C)ccc2
• InChI: InChI=1/C25H26N4O5S/c1-29(2)22-11-5-9-19-18(22)8-6-12-23(19)35(33,34)27-15-24(30)28-21(25(31)32)13-16-14-26-20-10-4-3-7-17(16)20/h3-12,14,21,26-27H,13,15H2,1-2H3,(H,28,30)(H,31,32)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=136.024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.572 g/mol
• logS: -5.31583
• SlogP: 2.47747
• Reactive groups: 0

Topological Properties

• Globularity: 0.0727448
• Sterimol/B1: 2.74551
• Sterimol/B2: 4.74343
• Sterimol/B3: 6.18569
• Sterimol/B4: 6.87844
• Sterimol/L: 20.6623

Surface and Volume Properties

• Accessible surface: 777.352
• Positive charged surface: 468.281
• Negative charged surface: 297.95
• Volume: 447.875
• Hydrophobic surface: 539.499
• Hydrophilic surface: 237.853

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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