PUBCHEM-ZINC03017154

MMsINC code: MMs02980278

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₅S₂
• SMILES: s1cccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1c(cc(cc1C)C)C
• InChI: InChI=1/C21H27N3O5S2/c1-14-10-15(2)19(16(3)11-14)31(27,28)24-7-5-8-29-18(24)13-23-21(26)20(25)22-12-17-6-4-9-30-17/h4,6,9-11,18H,5,7-8,12-13H2,1-3H3,(H,22,25)(H,23,26)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=130.06 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.595 g/mol
• logS: -4.38699
• SlogP: 2.10946
• Reactive groups: 0

Topological Properties

• Globularity: 0.119318
• Sterimol/B1: 2.17599
• Sterimol/B2: 4.68696
• Sterimol/B3: 4.81466
• Sterimol/B4: 10.4507
• Sterimol/L: 19.3665

Surface and Volume Properties

• Accessible surface: 715.249
• Positive charged surface: 438.131
• Negative charged surface: 277.118
• Volume: 413
• Hydrophobic surface: 606.353
• Hydrophilic surface: 108.896

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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