CHEMDIV-ZINC04904453

MMsINC code: MMs00962767

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₃S₂
• SMILES: s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1/C18H22N2O3S2/c1-14-6-8-15(9-7-14)12-19-18(21)16-4-2-10-20(13-16)25(22,23)17-5-3-11-24-17/h3,5-9,11,16H,2,4,10,12-13H2,1H3,(H,19,21)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=38.2131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.517 g/mol
• logS: -3.9867
• SlogP: 3.04002
• Reactive groups: 0

Topological Properties

• Globularity: 0.0467212
• Sterimol/B1: 3.75187
• Sterimol/B2: 4.05432
• Sterimol/B3: 4.47036
• Sterimol/B4: 4.66407
• Sterimol/L: 20.3172

Surface and Volume Properties

• Accessible surface: 637.429
• Positive charged surface: 356.155
• Negative charged surface: 281.273
• Volume: 345.75
• Hydrophobic surface: 539.438
• Hydrophilic surface: 97.991

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