ENAMINE-ZINC03608512

MMsINC code: MMs01523284

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃S
• SMILES: S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C21H26N2O3S/c1-3-23(4-2)27(25,26)18-12-7-11-17(15-18)21(24)22-20-14-8-10-16-9-5-6-13-19(16)20/h5-7,9,11-13,15,20H,3-4,8,10,14H2,1-2H3,(H,22,24)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=58.1706 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: 0.0551225
• Sterimol/B1: 3.46648
• Sterimol/B2: 3.9318
• Sterimol/B3: 4.0799
• Sterimol/B4: 6.95522
• Sterimol/L: 17.6866

Surface and Volume Properties

• Accessible surface: 635.876
• Positive charged surface: 383.455
• Negative charged surface: 252.421
• Volume: 371
• Hydrophobic surface: 517.323
• Hydrophilic surface: 118.553

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