CHEMDIV-ZINC02928117

MMsINC code: MMs00892873

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₃S₂
• SMILES: s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)NCCc1cc(ccc1)C
• InChI: InChI=1/C19H24N2O3S2/c1-15-5-2-6-16(13-15)9-10-20-19(22)17-7-3-11-21(14-17)26(23,24)18-8-4-12-25-18/h2,4-6,8,12-13,17H,3,7,9-11,14H2,1H3,(H,20,22)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=45.7927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.544 g/mol
• logS: -4.04817
• SlogP: 2.81609
• Reactive groups: 0

Topological Properties

• Globularity: 0.0553186
• Sterimol/B1: 3.43675
• Sterimol/B2: 3.72024
• Sterimol/B3: 4.41012
• Sterimol/B4: 6.91504
• Sterimol/L: 18.4275

Surface and Volume Properties

• Accessible surface: 659.654
• Positive charged surface: 378.873
• Negative charged surface: 280.78
• Volume: 362.375
• Hydrophobic surface: 561.274
• Hydrophilic surface: 98.38

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