ENAMINE-ZINC03334577

MMsINC code: MMs01378936

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃S
• SMILES: S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C21H26N2O3S/c1-3-23(4-2)27(25,26)18-14-12-17(13-15-18)21(24)22-20-11-7-9-16-8-5-6-10-19(16)20/h5-6,8,10,12-15,20H,3-4,7,9,11H2,1-2H3,(H,22,24)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=61.4264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.516 g/mol
• logS: -4.76775
• SlogP: 3.61997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0856205
• Sterimol/B1: 2.53572
• Sterimol/B2: 4.5304
• Sterimol/B3: 5.53942
• Sterimol/B4: 6.50706
• Sterimol/L: 17.7764

Surface and Volume Properties

• Accessible surface: 644.556
• Positive charged surface: 391.898
• Negative charged surface: 252.658
• Volume: 371.375
• Hydrophobic surface: 521.761
• Hydrophilic surface: 122.795

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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