CHEMDIV-ZINC06707117

MMsINC code: MMs00999209

• Type: Neutral
• Formula: C₁₇H₁₇N₃O₅S₂
• SMILES: s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1
• InChI: InChI=1/C17H17N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-2,5-10,13-14H,3-4H2,(H,18,20)(H,19,21)(H,22,23)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=47.6169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.471 g/mol
• logS: -2.64748
• SlogP: 2.5494
• Reactive groups: 0

Topological Properties

• Globularity: 0.124007
• Sterimol/B1: 2.81739
• Sterimol/B2: 3.05205
• Sterimol/B3: 5.49003
• Sterimol/B4: 7.46965
• Sterimol/L: 14.6866

Surface and Volume Properties

• Accessible surface: 603.887
• Positive charged surface: 348.565
• Negative charged surface: 255.322
• Volume: 334.625
• Hydrophobic surface: 368.868
• Hydrophilic surface: 235.019

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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