PUBCHEM-ZINC05615927

MMsINC code: MMs03325417

• Type: Neutral
• Formula: C₃₄H₃₂N₆S₂
• SMILES: S=C(Nc1c2c(nc3c1cccc3)cccc2)NCCCCCCNC(=S)Nc1c2c(nc3c1cccc3)cccc2
• InChI: InChI=1/C34H32N6S2/c41-33(39-31-23-13-3-7-17-27(23)37-28-18-8-4-14-24(28)31)35-21-11-1-2-12-22-36-34(42)40-32-25-15-5-9-19-29(25)38-30-20-10-6-16-26(30)32/h3-10,13-20H,1-2,11-12,21-22H2,(H2,35,37,39,41)(H2,36,38,40,42)

Potential Energy
Epot(MMFF94)=186.084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.804 g/mol
• logS: -11.3766
• SlogP: 7.9228
• Reactive groups: 0

Topological Properties

• Globularity: 0.0110478
• Sterimol/B1: 2.58599
• Sterimol/B2: 3.48232
• Sterimol/B3: 3.99114
• Sterimol/B4: 9.75465
• Sterimol/L: 26.7369

Surface and Volume Properties

• Accessible surface: 962.123
• Positive charged surface: 570.741
• Negative charged surface: 379.018
• Volume: 564.625
• Hydrophobic surface: 763.505
• Hydrophilic surface: 198.618

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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