IFLAB-ZINC04569254

MMsINC code: MMs02059677

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄S₂
• SMILES: s1cccc1CNC(=O)C(=O)NCC1N(S(=O)(=O)c2ccc(cc2)C)CCC1
• InChI: InChI=1/C19H23N3O4S2/c1-14-6-8-17(9-7-14)28(25,26)22-10-2-4-15(22)12-20-18(23)19(24)21-13-16-5-3-11-27-16/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,20,23)(H,21,24)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=59.9587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.542 g/mol
• logS: -4.24445
• SlogP: 1.90862
• Reactive groups: 0

Topological Properties

• Globularity: 0.059413
• Sterimol/B1: 2.22028
• Sterimol/B2: 2.8216
• Sterimol/B3: 5.20969
• Sterimol/B4: 10.7843
• Sterimol/L: 17.1757

Surface and Volume Properties

• Accessible surface: 687.58
• Positive charged surface: 388.189
• Negative charged surface: 299.391
• Volume: 377.375
• Hydrophobic surface: 534.537
• Hydrophilic surface: 153.043

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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