ENAMINE-ZINC06052152

MMsINC code: MMs01651745

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₃S
• SMILES: S(=O)(=O)(N1Cc2c(CC1C(=O)NC1CCCc3c1cccc3)cccc2)CC
• InChI: InChI=1/C22H26N2O3S/c1-2-28(26,27)24-15-18-10-4-3-9-17(18)14-21(24)22(25)23-20-13-7-11-16-8-5-6-12-19(16)20/h3-6,8-10,12,20-21H,2,7,11,13-15H2,1H3,(H,23,25)/t20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=89.4052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.527 g/mol
• logS: -4.59489
• SlogP: 3.31864
• Reactive groups: 0

Topological Properties

• Globularity: 0.155054
• Sterimol/B1: 2.39133
• Sterimol/B2: 2.56216
• Sterimol/B3: 6.42703
• Sterimol/B4: 8.7703
• Sterimol/L: 16.3475

Surface and Volume Properties

• Accessible surface: 626.872
• Positive charged surface: 398.242
• Negative charged surface: 228.63
• Volume: 377.5
• Hydrophobic surface: 541.504
• Hydrophilic surface: 85.368

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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