AURORAFEINCHEMIE-ZINC04082715

MMsINC code: MMs00467374

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₃S
• SMILES: S(CCC1NC2(C3C1C(=O)N(C1CCCC1)C3=O)c1c(NC2=O)cccc1)C
• InChI: InChI=1/C21H25N3O3S/c1-28-11-10-15-16-17(19(26)24(18(16)25)12-6-2-3-7-12)21(23-15)13-8-4-5-9-14(13)22-20(21)27/h4-5,8-9,12,15-17,23H,2-3,6-7,10-11H2,1H3,(H,22,27)/t15-,16+,17-,21+/m0/s1

Potential Energy
Epot(MMFF94)=92.9654 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.515 g/mol
• logS: -3.89041
• SlogP: 2.4142
• Reactive groups: 0

Topological Properties

• Globularity: 0.250683
• Sterimol/B1: 2.16435
• Sterimol/B2: 2.86978
• Sterimol/B3: 5.94446
• Sterimol/B4: 11.4624
• Sterimol/L: 13.4691

Surface and Volume Properties

• Accessible surface: 617.062
• Positive charged surface: 393.105
• Negative charged surface: 223.957
• Volume: 367.25
• Hydrophobic surface: 474.362
• Hydrophilic surface: 142.7

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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