NCID-ZINC06040681

MMsINC code: MMs02519012

• Type: Neutral
• Formula: C₂₅H₂₈N₃O₄S₂+
• SMILES: S(C(=O)CCCCC[n+]1ccccc1)c1ccccc1C(=O)NCc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C25H27N3O4S2/c26-34(31,32)21-14-12-20(13-15-21)19-27-25(30)22-9-4-5-10-23(22)33-24(29)11-3-1-6-16-28-17-7-2-8-18-28/h2,4-5,7-10,12-15,17-18H,1,3,6,11,16,19H2,(H2-,26,27,30,31,32)/p+1

Potential Energy
Epot(MMFF94)=70.2283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.648 g/mol
• logS: -5.82728
• SlogP: 3.9636
• Reactive groups: 0

Topological Properties

• Globularity: 0.0539962
• Sterimol/B1: 2.67983
• Sterimol/B2: 3.79583
• Sterimol/B3: 5.1966
• Sterimol/B4: 11.3493
• Sterimol/L: 21.6481

Surface and Volume Properties

• Accessible surface: 838.678
• Positive charged surface: 513.519
• Negative charged surface: 325.158
• Volume: 460.25
• Hydrophobic surface: 599.261
• Hydrophilic surface: 239.417

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0