PUBCHEM-ZINC01051046

MMsINC code: MMs02761239

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₄S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccccc1)c1cc(ccc1OC)C
• InChI: InChI=1/C21H26N2O4S/c1-16-10-11-19(27-2)20(13-16)28(25,26)23-12-6-9-18(15-23)21(24)22-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3,(H,22,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=52.493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.515 g/mol
• logS: -4.07207
• SlogP: 2.98712
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487453
• Sterimol/B1: 2.02865
• Sterimol/B2: 3.31247
• Sterimol/B3: 4.69615
• Sterimol/B4: 8.77994
• Sterimol/L: 19.2711

Surface and Volume Properties

• Accessible surface: 681.585
• Positive charged surface: 435.034
• Negative charged surface: 246.552
• Volume: 379.5
• Hydrophobic surface: 584.722
• Hydrophilic surface: 96.863

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