NCID-ZINC04821632

MMsINC code: MMs02409438

• Type: Neutral
• Formula: C₃₁H₃₄N₃O₆S₂+
• SMILES: S(O)(=O)(=O)c1cc(ccc1N(C)C)C(c1ccc(N(Cc2cc(S(O)(=O)=O)ccc2)C)cc1)=C1C=CC(=[N+](C)C)C=C1
• InChI: InChI=1/C31H33N3O6S2/c1-32(2)26-14-9-23(10-15-26)31(25-13-18-29(33(3)4)30(20-25)42(38,39)40)24-11-16-27(17-12-24)34(5)21-22-7-6-8-28(19-22)41(35,36)37/h6-20H,21H2,1-5H3,(H-,35,36,37,38,39,40)/p+1

Potential Energy
Epot(MMFF94)=224.8 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.76 g/mol
• logS: -7.14387
• SlogP: 3.47569
• Reactive groups: 0

Topological Properties

• Globularity: 0.181999
• Sterimol/B1: 3.78051
• Sterimol/B2: 4.37138
• Sterimol/B3: 7.62211
• Sterimol/B4: 12.1581
• Sterimol/L: 18.6306

Surface and Volume Properties

• Accessible surface: 901.503
• Positive charged surface: 588.731
• Negative charged surface: 309.436
• Volume: 551.625
• Hydrophobic surface: 666.451
• Hydrophilic surface: 235.052

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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