CHEMDIV-ZINC04904442

MMsINC code: MMs00962763

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=37.3193 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: 0.100029
• Sterimol/B1: 3.12662
• Sterimol/B2: 4.62987
• Sterimol/B3: 5.21993
• Sterimol/B4: 5.65669
• Sterimol/L: 17.2856

Surface and Volume Properties

• Accessible surface: 629.76
• Positive charged surface: 353.897
• Negative charged surface: 275.863
• Volume: 347.5
• Hydrophobic surface: 527.684
• Hydrophilic surface: 102.076

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