PUBCHEM-ZINC06197855

MMsINC code: MMs03605197

• Type: Neutral
• Formula: C₂₅H₃₂N₄O₂S₂
• SMILES: s1cccc1CN(CC1=Cc2cc(ccc2NC1=O)CC)C(=S)NCCCN1CCOCC1
• InChI: InChI=1/C25H32N4O2S2/c1-2-19-6-7-23-20(15-19)16-21(24(30)27-23)17-29(18-22-5-3-14-33-22)25(32)26-8-4-9-28-10-12-31-13-11-28/h3,5-7,14-16H,2,4,8-13,17-18H2,1H3,(H,26,32)(H,27,30)

Potential Energy
Epot(MMFF94)=87.9188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.689 g/mol
• logS: -6.54101
• SlogP: 4.01137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0503554
• Sterimol/B1: 2.41163
• Sterimol/B2: 4.0244
• Sterimol/B3: 4.49671
• Sterimol/B4: 12.8836
• Sterimol/L: 19.067

Surface and Volume Properties

• Accessible surface: 798.441
• Positive charged surface: 530.94
• Negative charged surface: 267.501
• Volume: 466.75
• Hydrophobic surface: 647.569
• Hydrophilic surface: 150.872

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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