PUBCHEM-ZINC03871626

MMsINC code: MMs03080570

• Type: Neutral
• Formula: C₂₂H₃₈N₄O₃S₂
• SMILES: S(CCC(NC(=O)C(NCC(NCC(N)CS)C(C)C)Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17-,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=120.45 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.703 g/mol
• logS: -3.72642
• SlogP: 1.38107
• Reactive groups: 1

Topological Properties

• Globularity: 0.112966
• Sterimol/B1: 2.17538
• Sterimol/B2: 3.20587
• Sterimol/B3: 6.87952
• Sterimol/B4: 10.024
• Sterimol/L: 17.7681

Surface and Volume Properties

• Accessible surface: 782.82
• Positive charged surface: 483.733
• Negative charged surface: 299.086
• Volume: 465.75
• Hydrophobic surface: 495.713
• Hydrophilic surface: 287.107

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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