NCID-ZINC05370754

MMsINC code: MMs02455725

• Type: Neutral
• Formula: C₃₆H₃₉N₄S₂+
• SMILES: S(C)c1cc2nc3c(cccc3)c(NCCCCCCCCNc3c4c([nH+]c5c3cccc5)cc(SC)cc4)c2cc1
• InChI: InChI=1/C36H38N4S2/c1-41-25-17-19-29-33(23-25)39-31-15-9-7-13-27(31)35(29)37-21-11-5-3-4-6-12-22-38-36-28-14-8-10-16-32(28)40-34-24-26(42-2)18-20-30(34)36/h7-10,13-20,23-24H,3-6,11-12,21-22H2,1-2H3,(H,37,39)(H,38,40)/p+1

Potential Energy
Epot(MMFF94)=144.215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 591.868 g/mol
• logS: -11.4985
• SlogP: 9.8169
• Reactive groups: 0

Topological Properties

• Globularity: 0.0122466
• Sterimol/B1: 2.34006
• Sterimol/B2: 2.88367
• Sterimol/B3: 3.73644
• Sterimol/B4: 12.3164
• Sterimol/L: 25.3955

Surface and Volume Properties

• Accessible surface: 1017.12
• Positive charged surface: 625.761
• Negative charged surface: 374.343
• Volume: 601
• Hydrophobic surface: 840.019
• Hydrophilic surface: 177.101

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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