CHEMDIV-ZINC05036153

MMsINC code: MMs00982058

• Type: Neutral
• Formula: C₂₀H₂₈N₂O₃S
• SMILES: S(=O)(=O)(N1CCC(=CC1)C(=O)NC1CCCC(C)C1C)c1ccccc1
• InChI: InChI=1/C20H28N2O3S/c1-15-7-6-10-19(16(15)2)21-20(23)17-11-13-22(14-12-17)26(24,25)18-8-4-3-5-9-18/h3-5,8-9,11,15-16,19H,6-7,10,12-14H2,1-2H3,(H,21,23)/t15-,16-,19+/m1/s1

Potential Energy
Epot(MMFF94)=42.9267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.521 g/mol
• logS: -4.20531
• SlogP: 2.9483
• Reactive groups: 0

Topological Properties

• Globularity: 0.102914
• Sterimol/B1: 3.35857
• Sterimol/B2: 3.91799
• Sterimol/B3: 4.37031
• Sterimol/B4: 7.37231
• Sterimol/L: 15.7461

Surface and Volume Properties

• Accessible surface: 623.324
• Positive charged surface: 401.083
• Negative charged surface: 222.241
• Volume: 362.625
• Hydrophobic surface: 478.165
• Hydrophilic surface: 145.159

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1