ENAMINE-ZINC06274143

MMsINC code: MMs01660437

• Type: Neutral
• Formula: C₂₄H₂₄N₂O₃S
• SMILES: s1cccc1\C=C/1\CCCc2c\1nc1c(cccc1)c2C(OCC(=O)NCCC)=O
• InChI: InChI=1/C24H24N2O3S/c1-2-12-25-21(27)15-29-24(28)22-18-9-3-4-11-20(18)26-23-16(7-5-10-19(22)23)14-17-8-6-13-30-17/h3-4,6,8-9,11,13-14H,2,5,7,10,12,15H2,1H3,(H,25,27)/b16-14-

Potential Energy
Epot(MMFF94)=116.602 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.533 g/mol
• logS: -5.85417
• SlogP: 4.85617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0440553
• Sterimol/B1: 2.50598
• Sterimol/B2: 5.38176
• Sterimol/B3: 5.80047
• Sterimol/B4: 6.33353
• Sterimol/L: 20.6681

Surface and Volume Properties

• Accessible surface: 706.951
• Positive charged surface: 434.007
• Negative charged surface: 267.812
• Volume: 401.875
• Hydrophobic surface: 590.654
• Hydrophilic surface: 116.297

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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