PUBCHEM-ZINC05493873

MMsINC code: MMs03285922

• Type: Neutral
• Formula: C₂₁H₂₈N₂O₄S₂
• SMILES: S(=O)(=O)(N1CC(CCC1)c1ccccc1)c1ccc(S(=O)(=O)NC(CC)C)cc1
• InChI: InChI=1/C21H28N2O4S2/c1-3-17(2)22-28(24,25)20-11-13-21(14-12-20)29(26,27)23-15-7-10-19(16-23)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,19,22H,3,7,10,15-16H2,1-2H3/t17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=38.1369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.597 g/mol
• logS: -4.24892
• SlogP: 3.3317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0547306
• Sterimol/B1: 3.33724
• Sterimol/B2: 4.4266
• Sterimol/B3: 5.0465
• Sterimol/B4: 5.53644
• Sterimol/L: 20.0668

Surface and Volume Properties

• Accessible surface: 688.38
• Positive charged surface: 399.986
• Negative charged surface: 288.394
• Volume: 403.875
• Hydrophobic surface: 524.018
• Hydrophilic surface: 164.362

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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