NCID-ZINC04706000

MMsINC code: MMs02394663

• Type: Neutral
• Formula: C₃₂H₃₆N₃O₆S₂+
• SMILES: S(O)(=O)(=O)c1cc(N(Cc2cc(S(O)(=O)=O)ccc2)CC)ccc1C(c1ccc(N(C)C)cc1)=C1C=CC(=[N+](C)C)C=C1
• InChI: InChI=1/C32H35N3O6S2/c1-6-35(22-23-8-7-9-29(20-23)42(36,37)38)28-18-19-30(31(21-28)43(39,40)41)32(24-10-14-26(15-11-24)33(2)3)25-12-16-27(17-13-25)34(4)5/h7-21H,6,22H2,1-5H3,(H-,36,37,38,39,40,41)/p+1

Potential Energy
Epot(MMFF94)=205.237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.787 g/mol
• logS: -7.15763
• SlogP: 3.86579
• Reactive groups: 0

Topological Properties

• Globularity: 0.0914388
• Sterimol/B1: 2.37721
• Sterimol/B2: 4.69128
• Sterimol/B3: 5.12994
• Sterimol/B4: 13.2295
• Sterimol/L: 21.5922

Surface and Volume Properties

• Accessible surface: 929.626
• Positive charged surface: 607.386
• Negative charged surface: 320.282
• Volume: 568.75
• Hydrophobic surface: 677.771
• Hydrophilic surface: 251.855

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