IBS-ZINC06645552

MMsINC code: MMs01959033

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=41.1842 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: 0.109083
• Sterimol/B1: 2.28011
• Sterimol/B2: 3.74079
• Sterimol/B3: 4.86197
• Sterimol/B4: 9.17519
• Sterimol/L: 14.1466

Surface and Volume Properties

• Accessible surface: 647.07
• Positive charged surface: 380.82
• Negative charged surface: 266.25
• Volume: 355.5
• Hydrophobic surface: 439.284
• Hydrophilic surface: 207.786

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