NCID-ZINC04773823

MMsINC code: MMs02403498

• Type: Neutral
• Formula: C₂₀H₂₃Cl₂N₃O₆S
• SMILES: ClCCN(CCCl)c1ccc(cc1)C(SC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O)=O
• InChI: InChI=1/C20H23Cl2N3O6S/c21-5-7-24(8-6-22)13-3-1-12(2-4-13)19(29)32-16-10-25(20(30)23-18(16)28)17-9-14(27)15(11-26)31-17/h1-4,10,14-15,17,26-27H,5-9,11H2,(H,23,28,30)/t14-,15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=94.3853 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.391 g/mol
• logS: -4.94657
• SlogP: 1.7054
• Reactive groups: 1

Topological Properties

• Globularity: 0.0347736
• Sterimol/B1: 2.61868
• Sterimol/B2: 4.33034
• Sterimol/B3: 4.53018
• Sterimol/B4: 7.29526
• Sterimol/L: 20.542

Surface and Volume Properties

• Accessible surface: 763.409
• Positive charged surface: 418.533
• Negative charged surface: 344.876
• Volume: 422.25
• Hydrophobic surface: 355.346
• Hydrophilic surface: 408.063

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0