ANALYTICONDISCOVERY-ZINC04201117

MMsINC code: MMs00029775

• Type: Neutral
• Formula: C₂₉H₂₉N₃O₃S₂
• SMILES: s1cccc1CC(=O)NC1CC2N(C1)C(=O)c1cc(ccc1NC2=O)\C=C\c1ccc(cc1)CSCC
• InChI: InChI=1/C29H29N3O3S2/c1-2-36-18-21-9-6-19(7-10-21)5-8-20-11-12-25-24(14-20)29(35)32-17-22(15-26(32)28(34)31-25)30-27(33)16-23-4-3-13-37-23/h3-14,22,26H,2,15-18H2,1H3,(H,30,33)(H,31,34)/b8-5+/t22-,26-/m0/s1

Potential Energy
Epot(MMFF94)=147.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.701 g/mol
• logS: -8.102
• SlogP: 5.33207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0169686
• Sterimol/B1: 2.21289
• Sterimol/B2: 4.32929
• Sterimol/B3: 5.239
• Sterimol/B4: 8.77443
• Sterimol/L: 26.6585

Surface and Volume Properties

• Accessible surface: 885.014
• Positive charged surface: 520.127
• Negative charged surface: 364.888
• Volume: 500.5
• Hydrophobic surface: 696.882
• Hydrophilic surface: 188.132

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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