CHEMBRIDGE-ZINC01911932

MMsINC code: MMs00699923

• Type: Neutral
• Formula: C₂₈H₂₈N₄O₆S₂
• SMILES: s1c2N=CN(CC(=O)Nc3sc4c(CCCC4)c3C(OCC)=O)C(=O)c2c(C)c1C(=O)Nc1ccccc1OC
• InChI: InChI=1/C28H28N4O6S2/c1-4-38-28(36)22-16-9-5-8-12-19(16)39-26(22)31-20(33)13-32-14-29-25-21(27(32)35)15(2)23(40-25)24(34)30-17-10-6-7-11-18(17)37-3/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3,(H,30,34)(H,31,33)

Potential Energy
Epot(MMFF94)=131.212 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.686 g/mol
• logS: -8.0397
• SlogP: 5.18866
• Reactive groups: 0

Topological Properties

• Globularity: 0.0344644
• Sterimol/B1: 2.26783
• Sterimol/B2: 4.02004
• Sterimol/B3: 4.21949
• Sterimol/B4: 10.3513
• Sterimol/L: 23.5221

Surface and Volume Properties

• Accessible surface: 896.131
• Positive charged surface: 582.243
• Negative charged surface: 313.888
• Volume: 511.125
• Hydrophobic surface: 716.216
• Hydrophilic surface: 179.915

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0