CHEMDIV-ZINC04712752

MMsINC code: MMs00943715

• Type: Neutral
• Formula: C₂₁H₃₄N₂O₃S₂
• SMILES: S(=O)(=O)(NCC1CCC(CC1)C(=O)NCCCSCCCC)c1ccccc1
• InChI: InChI=1/C21H34N2O3S2/c1-2-3-15-27-16-7-14-22-21(24)19-12-10-18(11-13-19)17-23-28(25,26)20-8-5-4-6-9-20/h4-6,8-9,18-19,23H,2-3,7,10-17H2,1H3,(H,22,24)/t18-,19+

Potential Energy
Epot(MMFF94)=26.0792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.646 g/mol
• logS: -4.42201
• SlogP: 3.8109
• Reactive groups: 0

Topological Properties

• Globularity: 0.04327
• Sterimol/B1: 2.97661
• Sterimol/B2: 4.26419
• Sterimol/B3: 4.55488
• Sterimol/B4: 8.04033
• Sterimol/L: 23.5947

Surface and Volume Properties

• Accessible surface: 770.394
• Positive charged surface: 520.626
• Negative charged surface: 249.768
• Volume: 418
• Hydrophobic surface: 609.492
• Hydrophilic surface: 160.902

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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