IFLAB-ZINC05145966

MMsINC code: MMs02072028

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₄S₂
• SMILES: s1c2CC(CCc2c(C(=O)NC(OCC)=O)c1NC(=O)c1sccc1)C
• InChI: InChI=1/C18H20N2O4S2/c1-3-24-18(23)20-16(22)14-11-7-6-10(2)9-13(11)26-17(14)19-15(21)12-5-4-8-25-12/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,21)(H,20,22,23)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=47.8421 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.5 g/mol
• logS: -5.66805
• SlogP: 4.07294
• Reactive groups: 0

Topological Properties

• Globularity: 0.0518142
• Sterimol/B1: 2.15405
• Sterimol/B2: 2.32025
• Sterimol/B3: 4.91601
• Sterimol/B4: 12.5608
• Sterimol/L: 16.4274

Surface and Volume Properties

• Accessible surface: 653.916
• Positive charged surface: 384.834
• Negative charged surface: 269.082
• Volume: 349.125
• Hydrophobic surface: 495.253
• Hydrophilic surface: 158.663

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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