ENAMINE-ZINC03334595

MMsINC code: MMs01378951

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₃S
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C21H24N2O3S/c24-21(22-20-12-6-8-16-7-1-2-11-19(16)20)17-9-5-10-18(15-17)27(25,26)23-13-3-4-14-23/h1-2,5,7,9-11,15,20H,3-4,6,8,12-14H2,(H,22,24)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=59.8685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.5 g/mol
• logS: -4.66571
• SlogP: 3.37397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0636794
• Sterimol/B1: 2.5147
• Sterimol/B2: 3.30489
• Sterimol/B3: 4.93645
• Sterimol/B4: 8.1288
• Sterimol/L: 16.6306

Surface and Volume Properties

• Accessible surface: 640.765
• Positive charged surface: 398.18
• Negative charged surface: 242.585
• Volume: 360.625
• Hydrophobic surface: 553.386
• Hydrophilic surface: 87.379

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