NCID-ZINC06041301

MMsINC code: MMs02519515

• Type: Neutral
• Formula: C₂₃H₂₃Cl₂N₄O₆S₃+
• SMILES: Clc1cc(SCC(O)=O)c(S(=O)(=O)N/C(/[n+]2ccc(N(C)C)cc2)=N\S(=O)(=O)c2ccc(Cl)cc2)cc1C
• InChI: InChI=1/C23H22Cl2N4O6S3/c1-15-12-21(20(13-19(15)25)36-14-22(30)31)38(34,35)27-23(29-10-8-17(9-11-29)28(2)3)26-37(32,33)18-6-4-16(24)5-7-18/h4-13H,14H2,1-3H3,(H-,26,27,30,31)/p+1

Potential Energy
Epot(MMFF94)=65.9733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 618.563 g/mol
• logS: -6.98726
• SlogP: 3.40352
• Reactive groups: 0

Topological Properties

• Globularity: 0.14896
• Sterimol/B1: 3.6066
• Sterimol/B2: 6.00135
• Sterimol/B3: 8.45509
• Sterimol/B4: 9.64393
• Sterimol/L: 16.8984

Surface and Volume Properties

• Accessible surface: 812.309
• Positive charged surface: 431.689
• Negative charged surface: 380.62
• Volume: 497
• Hydrophobic surface: 582.93
• Hydrophilic surface: 229.379

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 2
• 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