CHEMDIV-ZINC04969129

MMsINC code: MMs00975023

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₃S
• SMILES: S(=O)(=O)(NC1CCCc2c1cccc2)c1cc2CCN(c2cc1)C(=O)CC
• InChI: InChI=1/C21H24N2O3S/c1-2-21(24)23-13-12-16-14-17(10-11-20(16)23)27(25,26)22-19-9-5-7-15-6-3-4-8-18(15)19/h3-4,6,8,10-11,14,19,22H,2,5,7,9,12-13H2,1H3/t19-/m0/s1

Potential Energy
Epot(MMFF94)=45.5568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.5 g/mol
• logS: -4.38072
• SlogP: 3.43704
• Reactive groups: 0

Topological Properties

• Globularity: 0.1332
• Sterimol/B1: 3.96007
• Sterimol/B2: 4.37194
• Sterimol/B3: 5.31975
• Sterimol/B4: 6.77029
• Sterimol/L: 16.7529

Surface and Volume Properties

• Accessible surface: 626.323
• Positive charged surface: 398.741
• Negative charged surface: 227.582
• Volume: 362.5
• Hydrophobic surface: 504.452
• Hydrophilic surface: 121.871

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