IFLAB-ZINC02712592

MMsINC code: MMs01999508

• Type: Neutral
• Formula: C₂₄H₂₅N₅O₅S
• SMILES: S(CC(=O)N1CCCc2c1cccc2)C=1NC(=O)C(NC(=O)c2cc(OC)c(OC)cc2)=C(N=1)N
• InChI: InChI=1/C24H25N5O5S/c1-33-17-10-9-15(12-18(17)34-2)22(31)26-20-21(25)27-24(28-23(20)32)35-13-19(30)29-11-5-7-14-6-3-4-8-16(14)29/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3,(H,26,31)(H3,25,27,28,32)

Potential Energy
Epot(MMFF94)=137.244 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.56 g/mol
• logS: -6.14342
• SlogP: 1.75977
• Reactive groups: 0

Topological Properties

• Globularity: 0.032642
• Sterimol/B1: 2.35957
• Sterimol/B2: 2.50435
• Sterimol/B3: 5.57801
• Sterimol/B4: 6.75538
• Sterimol/L: 24.487

Surface and Volume Properties

• Accessible surface: 797.361
• Positive charged surface: 542.594
• Negative charged surface: 254.768
• Volume: 443
• Hydrophobic surface: 544.618
• Hydrophilic surface: 252.743

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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