ANALYTICONDISCOVERY-ZINC03840537

MMsINC code: MMs00027354

• Type: Neutral
• Formula: C₂₇H₃₉N₅O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCN3CCOCC3)C)C(c2nc1Nc1cccnc1)C)C
• InChI: InChI=1/C27H39N5O3S/c1-17(25(34)29-9-10-32-11-13-35-14-12-32)20-6-7-27(3)15-21-23(18(2)22(27)24(20)33)31-26(36-21)30-19-5-4-8-28-16-19/h4-5,8,16-18,20,22,24,33H,6-7,9-15H2,1-3H3,(H,29,34)(H,30,31)/t17-,18-,20-,22+,24-,27-/m0/s1

Potential Energy
Epot(MMFF94)=168.464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.707 g/mol
• logS: -3.79807
• SlogP: 3.41917
• Reactive groups: 0

Topological Properties

• Globularity: 0.0261628
• Sterimol/B1: 2.11236
• Sterimol/B2: 2.96191
• Sterimol/B3: 4.37661
• Sterimol/B4: 7.27459
• Sterimol/L: 26.2651

Surface and Volume Properties

• Accessible surface: 815.397
• Positive charged surface: 624.072
• Negative charged surface: 191.325
• Volume: 494
• Hydrophobic surface: 635.591
• Hydrophilic surface: 179.806

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0