IBS-ZINC06645553

MMsINC code: MMs01959035

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₅S₂
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC(CCSC)C(O)=O)c1ccccc1
• InChI: InChI=1/C17H24N2O5S2/c1-25-11-9-15(17(21)22)18-16(20)13-6-5-10-19(12-13)26(23,24)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,20)(H,21,22)/t13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=41.3853 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.52 g/mol
• logS: -2.96936
• SlogP: 1.4098
• Reactive groups: 0

Topological Properties

• Globularity: 0.0832203
• Sterimol/B1: 2.075
• Sterimol/B2: 2.69847
• Sterimol/B3: 5.6193
• Sterimol/B4: 8.87422
• Sterimol/L: 17.5733

Surface and Volume Properties

• Accessible surface: 656.13
• Positive charged surface: 380.461
• Negative charged surface: 275.669
• Volume: 359.125
• Hydrophobic surface: 446.633
• Hydrophilic surface: 209.497

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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