ANALYTICONDISCOVERY-ZINC03839232

MMsINC code: MMs00026457

• Type: Neutral
• Formula: C₂₈H₂₇N₃O₃S₂
• SMILES: s1cccc1C(=O)NC1CC2N(C1)C(=O)c1cc(ccc1NC2=O)\C=C\c1ccc(cc1)CSCC
• InChI: InChI=1/C28H27N3O3S2/c1-2-35-17-20-9-6-18(7-10-20)5-8-19-11-12-23-22(14-19)28(34)31-16-21(15-24(31)26(32)30-23)29-27(33)25-4-3-13-36-25/h3-14,21,24H,2,15-17H2,1H3,(H,29,33)(H,30,32)/b8-5+/t21-,24-/m0/s1

Potential Energy
Epot(MMFF94)=135.189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.674 g/mol
• logS: -8.04053
• SlogP: 5.4032
• Reactive groups: 0

Topological Properties

• Globularity: 0.0142785
• Sterimol/B1: 2.18223
• Sterimol/B2: 3.38665
• Sterimol/B3: 4.69708
• Sterimol/B4: 7.91679
• Sterimol/L: 28.2873

Surface and Volume Properties

• Accessible surface: 852.678
• Positive charged surface: 475.743
• Negative charged surface: 376.935
• Volume: 482.625
• Hydrophobic surface: 659.133
• Hydrophilic surface: 193.545

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