IBS-ZINC02126313

MMsINC code: MMs01791510

• Type: Neutral
• Formula: C₂₈H₃₂N₆O₅S
• SMILES: S(=O)(=O)(N1CC2CC(C1)CN1C2=CC=CC1=O)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)cc1
• InChI: InChI=1/C28H32N6O5S/c1-4-7-21-25-26(32(3)31-21)28(36)30-27(29-25)20-13-19(10-11-23(20)39-5-2)40(37,38)33-14-17-12-18(16-33)22-8-6-9-24(35)34(22)15-17/h6,8-11,13,17-18H,4-5,7,12,14-16H2,1-3H3,(H,29,30,36)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=89.7002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.667 g/mol
• logS: -5.38872
• SlogP: 2.87487
• Reactive groups: 0

Topological Properties

• Globularity: 0.0630546
• Sterimol/B1: 3.53099
• Sterimol/B2: 4.38594
• Sterimol/B3: 5.70332
• Sterimol/B4: 8.5684
• Sterimol/L: 19.8372

Surface and Volume Properties

• Accessible surface: 793.709
• Positive charged surface: 547.727
• Negative charged surface: 245.983
• Volume: 508.375
• Hydrophobic surface: 598.395
• Hydrophilic surface: 195.314

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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